####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
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data_gdiiicf3_0m_4
_database_code_depnum_ccdc_archive 'CCDC 1991782'
loop_
_audit_author_name
_audit_author_address
'Cassandra Ward'
;Wayne State University
United States of America
;
_audit_update_record             
;
2020-03-20 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;
_audit_creation_date             2020-03-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H52 F12 Gd N8 O5, 3(Cl), 3(H4 O2)'
_chemical_formula_sum            'C48 H66 Cl3 F12 Gd N8 O11'
_chemical_formula_weight         1422.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   10.8408(6)
_cell_length_b                   26.2799(13)
_cell_length_c                   11.5932(5)
_cell_angle_alpha                90
_cell_angle_beta                 117.247(3)
_cell_angle_gamma                90
_cell_volume                     2936.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6473
_cell_measurement_temperature    100
_cell_measurement_theta_max      19.622
_cell_measurement_theta_min      2.269
_shelx_estimated_absorpt_T_max   0.821
_shelx_estimated_absorpt_T_min   0.772
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  0.0916
_exptl_absorpt_correction_T_min  0.0589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1020 before and 0.0882 after correction. The Ratio of minimum to maximum transmission is 0.6430. The \l/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1442
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2448
_diffrn_reflns_av_unetI/netI     0.1202
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            73882
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.510
_diffrn_reflns_theta_min         0.775
_diffrn_ambient_temperature      100.1
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3806
_reflns_number_total             5522
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2\s(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.490
_refine_diff_density_min         -1.356
_refine_diff_density_rms         0.218
_refine_ls_extinction_coef       0.0068(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         5522
_refine_ls_number_restraints     1729
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.1000
_refine_ls_restrained_S_all      0.924
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[\s^2^(Fo^2^)+(0.1612P)^2^+28.4565P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2465
_refine_ls_wR_factor_ref         0.2788
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.910(3)
 0.090(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 O1W-H1WB = O1W-H1WA = O2W-H2WB = O2W-H2WA = O3W-H3WB = O3W-H3WA = O4W-H4WB =
 O4W-H4WA
 0.83 with sigma of 0.02
 H1WB-H1WA = H2WB-H2WA = H4WB-H4WA = H3WB-H3WA
 1.33 with sigma of 0.04
 N1B-C2A \\sim N1B-C2B \\sim N1B-C7B \\sim N1B-C7A \\sim N1B-C3B \\sim N1B-C3A
\\sim N2B-C4A \\sim N2B-C4B
 \\sim N2B-C5B \\sim N2B-C5A
 with sigma of 0.02
 C6B-C5B \\sim C6A-C5A \\sim C3A-C4A \\sim C4B-C3B \\sim C7B-C8B \\sim C7A-C8A
\\sim C2A-C1A \\sim C1B-C2B
 with sigma of 0.02
 N4B-C6B \\sim N3A-C6A \\sim N3B-C8B \\sim N4A-C8A
 with sigma of 0.02
 N4B-C16B \\sim N3A-C16A \\sim N3B-C9B \\sim N4A-C9A
 with sigma of 0.02
 C10A-C9A \\sim C10B-C9B \\sim C16A-C17A \\sim C17B-C16B
 with sigma of 0.02
 C17B-C18B \\sim C22A-C17A \\sim C17B-C22B \\sim C18A-C17A \\sim C22B-C21B
\\sim C18A-C19A \\sim C19B-
 C18B \\sim C19B-C20B \\sim C21B-C20B \\sim C20A-C19A \\sim C20A-C21A \\sim
C21A-C22A \\sim C10A-C15A ~
 C10A-C11A \\sim C12A-C11A \\sim C12A-C13A \\sim C15B-C14B \\sim C13A-C14A
\\sim C15A-C14A \\sim C15B-
 C10B \\sim C12B-C11B \\sim C12B-C13B \\sim C13B-C14B \\sim C10B-C11B
 with sigma of 0.02
 C16A-C18A \\sim C9A-C11A \\sim C16B-C22B \\sim C9B-C15B
 with sigma of 0.02
 C16A-C22A \\sim C9A-C15A \\sim C16B-C18B \\sim C9B-C11B
 with sigma of 0.02
 C11B-C15B \\sim C10B-C14B \\sim C15B-C13B \\sim C12B-C14B \\sim C13B-C11B
\\sim C12B-C10B \\sim C17B-
 C19B \\sim C18B-C20B \\sim C19B-C21B \\sim C20B-C22B \\sim C21B-C17B \\sim
C22B-C18B \\sim C11A-C15A ~
 C10A-C14A \\sim C15A-C13A \\sim C12A-C14A \\sim C13A-C11A \\sim C12A-C10A
\\sim C17A-C19A \\sim C18A-
 C20A \\sim C19A-C21A \\sim C20A-C22A \\sim C21A-C17A \\sim C22A-C18A
 with sigma of 0.02
 C24A-C20A \\sim C23B-C13B \\sim C20B-C24B \\sim C23A-C13A
 with sigma of 0.005
 C23B-F6B \\sim C23B-F4B \\sim C23B-F5B \\sim C23A-F6A \\sim C23A-F5A \\sim
C23A-F4A \\sim C24B-F3B ~
 C24B-F1B \\sim C24B-F2B \\sim C24A-F1A \\sim C24A-F2A \\sim C24A-F3A
 with sigma of 0.005
 F5B-F4B \\sim F4B-F6B \\sim F6B-F5B \\sim F4A-F6A \\sim F6A-F5A \\sim F5A-F4A
\\sim F2B-F3B \\sim F3B-F1B
 \\sim F1B-F2B \\sim F1A-F2A \\sim F2A-F3A \\sim F3A-F1A
 with sigma of 0.005
 C13B-F5B \\sim C13B-F4B \\sim C13B-F6B \\sim C13A-F5A \\sim C13A-F6A \\sim
C13A-F4A \\sim C20B-F1B ~
 C20B-F2B \\sim C20B-F3B \\sim C20A-F2A \\sim C20A-F3A \\sim C20A-F1A
 with sigma of 0.005
4. Restrained planarity
 C17A, C22A, C21A, C20A, C19A, C18A
 with sigma of 0.1
 C17B, C22B, C21B, C20B, C19B, C18B
 with sigma of 0.1
 C10A, C15A, C14A, C13A, C12A, C11A
 with sigma of 0.1
 C10B, C15B, C14B, C13B, C12B, C11B
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
F1A \\sim F2A \\sim F3A \\sim F4A \\sim F5A \\sim F6A \\sim O1A \\sim O1A \\sim
O1B \\sim O1B \\sim O1B \\sim O2A \\sim O2A \\sim O2B \\sim O2B \\sim O2B \\sim
N1B \\sim N2B \\sim N3A \\sim N3B \\sim N3B \\sim N3B \\sim N4A \\sim N4B \\sim
N4B \\sim N4B \\sim C1A \\sim C1A \\sim C1B \\sim C2A \\sim C2A \\sim C2B \\sim
C3A \\sim C3A \\sim C3A \\sim C3B \\sim C4A \\sim C4A \\sim C4A \\sim C5A \\sim
C5B \\sim C5B \\sim C5B \\sim C6A \\sim C6B \\sim C6B \\sim C6B \\sim C7A \\sim
C7B \\sim C7B \\sim C7B \\sim C8A \\sim C8B \\sim C8B \\sim C8B \\sim C9A \\sim
C9B \\sim C9B \\sim C9B \\sim C10A \\sim C10B \\sim C10B \\sim C10B \\sim C11A
\\sim C11B \\sim C11B \\sim C11B \\sim C12A \\sim C12B \\sim C12B \\sim C12B
\\sim C13A \\sim C13B \\sim C13B \\sim C13B \\sim C14A \\sim C14A \\sim C14B
\\sim C14B \\sim C14B \\sim C15A \\sim C15A \\sim C15B \\sim C15B \\sim C16A
\\sim C16A \\sim C16B \\sim C16B \\sim C17A \\sim C17A \\sim C17B \\sim C17B
\\sim C18A \\sim C18A \\sim C18B \\sim C18B \\sim C19A \\sim C19A \\sim C19B
\\sim C19B \\sim C20A \\sim C20A \\sim C20B \\sim C20B \\sim C21A \\sim C21A
\\sim C21B \\sim C21B \\sim C22A \\sim C22B \\sim C22B \\sim C23B \\sim C23B
\\sim C23B \\sim C24B \\sim C24B \\sim Cl1 \\sim Cl2 \\sim O1W: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.002
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.002
6. Others
 Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=Sof(O1B)=Sof(O2B)=
 Sof(N3B)=Sof(H3B)=Sof(N4B)=Sof(H4B)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=Sof(C6B)=
 Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(C8B)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(C10B)=
 Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=Sof(C13B)=Sof(C14B)=Sof(H14B)=
 Sof(C15B)=Sof(H15B)=Sof(C16B)=Sof(H16C)=Sof(H16D)=Sof(C17B)=Sof(C18B)=
 Sof(H18B)=Sof(C19B)=Sof(H19B)=Sof(C20B)=Sof(C21B)=Sof(H21B)=Sof(C22B)=
 Sof(H22B)=Sof(C23B)=Sof(C24B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(O1A)=Sof(O2A)=
 Sof(N3A)=Sof(H3A)=Sof(N4A)=Sof(H4A)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C10A)=
 Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(C14A)=Sof(H14A)=
 Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(C17A)=Sof(C18A)=
 Sof(H18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=
 Sof(H22A)=Sof(C23A)=Sof(C24A)=FVAR(1)
 Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C3B)=Sof(H3BA)=
 Sof(H3BB)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=1-FVAR(2)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3AA)=
 Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=FVAR(2)
 Fixed Sof: H1WA(0.5) H1WB(0.5) H2WA(0.5) H2WB(0.5)
7.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB)
7.b Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1B(H1BA,H1BB), C2A(H2AA,H2AB), C2B(H2BA,H2BB), C3A(H3AA,
 H3AB), C3B(H3BA,H3BB), C4A(H4AA,H4AB), C4B(H4BA,H4BB), C5A(H5AA,H5AB),
 C5B(H5BA,H5BB), C7A(H7AA,H7AB), C7B(H7BA,H7BB), C9A(H9AA,H9AB), C9B(H9BA,H9BB),
  C16A(H16A,H16B), C16B(H16C,H16D)
7.c Aromatic/amide H refined with riding coordinates:
 N3A(H3A), N3B(H3B), N4A(H4A), N4B(H4B), C11A(H11A), C11B(H11B), C12A(H12A),
 C12B(H12B), C14A(H14A), C14B(H14B), C15A(H15A), C15B(H15B), C18A(H18A),
 C18B(H18B), C19A(H19A), C19B(H19B), C21A(H21A), C21B(H21B), C22A(H22A),
 C22B(H22B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.250000 0.33316(4) 0.250000 0.0314(4) Uani 1 2 d S TU P A .
F1A F 0.522(3) 0.0492(9) 0.2226(17) 0.138(6) Uani 0.463(5) 1 d D U . A 1
F1B F 0.530(2) 0.0739(8) 0.7184(18) 0.122(3) Uani 0.537(5) 1 d D U . A 2
F2A F 0.695(2) 0.0293(9) 0.396(3) 0.139(6) Uani 0.463(5) 1 d D U . A 1
F2B F 0.453(2) 0.0428(8) 0.5324(18) 0.123(3) Uani 0.537(5) 1 d D U . A 2
F3A F 0.495(3) 0.0208(8) 0.378(3) 0.138(6) Uani 0.463(5) 1 d D U . A 1
F3B F 0.658(2) 0.0282(6) 0.671(2) 0.121(4) Uani 0.537(5) 1 d D U . A 2
F4A F 0.281(3) 0.0343(9) 0.509(2) 0.123(3) Uani 0.463(5) 1 d D U . A 1
F4B F 0.139(2) 0.0648(8) 0.270(2) 0.136(5) Uani 0.537(5) 1 d D U . A 2
F5A F 0.168(2) 0.0226(8) 0.612(2) 0.124(4) Uani 0.463(5) 1 d D U . A 1
F5B F -0.071(2) 0.0591(8) 0.2262(17) 0.135(5) Uani 0.537(5) 1 d D U . A 2
F6A F 0.365(2) 0.0558(9) 0.704(2) 0.123(3) Uani 0.463(5) 1 d D U . A 1
F6B F 0.079(3) 0.0178(5) 0.3815(18) 0.136(5) Uani 0.537(5) 1 d D U . A 2
O1A O 0.100(2) 0.3023(7) 0.3325(17) 0.035(3) Uani 0.463(5) 1 d . U . A 1
O1B O 0.0222(19) 0.2999(7) 0.1749(15) 0.040(4) Uani 0.537(5) 1 d . U . A 2
O2A O 0.4268(19) 0.2999(7) 0.4464(16) 0.030(3) Uani 0.463(5) 1 d . U . A 1
O2B O 0.2721(18) 0.2983(7) 0.4468(15) 0.038(3) Uani 0.537(5) 1 d . U . A 2
N1B N 0.1879(10) 0.3960(4) 0.3951(9) 0.035(2) Uani 1 1 d D U . . .
N2B N 0.4539(10) 0.3961(4) 0.3901(9) 0.032(2) Uani 1 1 d D U . . .
N3A N 0.654(2) 0.2890(7) 0.5741(19) 0.034(3) Uani 0.463(5) 1 d D U . A 1
H3A H 0.737767 0.301899 0.601902 0.040 Uiso 0.463(5) 1 calc R . . A 1
N3B N 0.168(2) 0.2880(7) 0.5774(18) 0.041(3) Uani 0.537(5) 1 d D U . A 2
H3B H 0.108866 0.300418 0.602075 0.049 Uiso 0.537(5) 1 calc R . . A 2
N4A N 0.045(2) 0.2939(8) 0.498(2) 0.037(3) Uani 0.463(5) 1 d D U . A 1
H4A H 0.054574 0.305817 0.573061 0.044 Uiso 0.463(5) 1 calc R . . A 1
N4B N 0.693(2) 0.2907(7) 0.4862(19) 0.040(3) Uani 0.537(5) 1 d D U . A 2
H4B H 0.758236 0.303748 0.558463 0.048 Uiso 0.537(5) 1 calc R . . A 2
C1A C 0.032(4) 0.4394(12) 0.189(2) 0.041(5) Uani 0.518(18) 1 d D U . A 1
H1AA H 0.101317 0.466008 0.200619 0.049 Uiso 0.518(18) 1 calc R . . A 1
H1AB H -0.061488 0.454781 0.141439 0.049 Uiso 0.518(18) 1 calc R . . A 1
C1B C -0.015(3) 0.4200(13) 0.187(2) 0.039(5) Uani 0.482(18) 1 d D U . A 2
H1BA H -0.074244 0.394967 0.202109 0.047 Uiso 0.482(18) 1 calc R . . A 2
H1BB H -0.074005 0.449010 0.138123 0.047 Uiso 0.482(18) 1 calc R . . A 2
C2A C 0.052(2) 0.4219(12) 0.319(2) 0.039(4) Uani 0.518(18) 1 d D U . A 1
H2AA H -0.023640 0.398137 0.306706 0.047 Uiso 0.518(18) 1 calc R . . A 1
H2AB H 0.046028 0.451570 0.368311 0.047 Uiso 0.518(18) 1 calc R . . A 1
C2B C 0.096(3) 0.4382(9) 0.314(2) 0.040(4) Uani 0.482(18) 1 d D U . A 2
H2BA H 0.052989 0.455205 0.362602 0.049 Uiso 0.482(18) 1 calc R . . A 2
H2BB H 0.153926 0.463770 0.297965 0.049 Uiso 0.482(18) 1 calc R . . A 2
C3A C 0.2968(19) 0.4362(8) 0.459(2) 0.033(4) Uani 0.518(18) 1 d D U . A 1
H3AA H 0.278868 0.464621 0.397313 0.040 Uiso 0.518(18) 1 calc R . . A 1
H3AB H 0.289457 0.449656 0.535293 0.040 Uiso 0.518(18) 1 calc R . . A 1
C3B C 0.316(2) 0.4141(11) 0.5067(19) 0.033(3) Uani 0.482(18) 1 d D U . A 2
H3BA H 0.360916 0.385602 0.567531 0.040 Uiso 0.482(18) 1 calc R . . A 2
H3BB H 0.293238 0.440942 0.553551 0.040 Uiso 0.482(18) 1 calc R . . A 2
C4A C 0.440(2) 0.4171(11) 0.5012(18) 0.034(3) Uani 0.518(18) 1 d D U . A 1
H4AA H 0.506624 0.445220 0.540737 0.040 Uiso 0.518(18) 1 calc R . . A 1
H4AB H 0.460898 0.390292 0.567726 0.040 Uiso 0.518(18) 1 calc R . . A 1
C4B C 0.414(3) 0.4348(8) 0.461(3) 0.031(4) Uani 0.482(18) 1 d D U . A 2
H4BA H 0.498468 0.447213 0.536489 0.037 Uiso 0.482(18) 1 calc R . . A 2
H4BB H 0.369918 0.464091 0.402913 0.037 Uiso 0.482(18) 1 calc R . . A 2
C5A C 0.580(2) 0.3632(8) 0.439(3) 0.031(4) Uani 0.463(5) 1 d D U . A 1
H5AA H 0.604242 0.355271 0.368640 0.037 Uiso 0.463(5) 1 calc R . . A 1
H5AB H 0.660115 0.380822 0.509645 0.037 Uiso 0.463(5) 1 calc R . . A 1
C5B C 0.563(2) 0.3636(8) 0.4896(18) 0.035(3) Uani 0.537(5) 1 d D U . A 2
H5BA H 0.653018 0.381835 0.527411 0.042 Uiso 0.537(5) 1 calc R . . A 2
H5BB H 0.538719 0.355996 0.560264 0.042 Uiso 0.537(5) 1 calc R . . A 2
C6A C 0.548(2) 0.3154(9) 0.490(2) 0.031(3) Uani 0.463(5) 1 d D U . A 1
C6B C 0.575(2) 0.3156(8) 0.429(2) 0.033(3) Uani 0.537(5) 1 d D U . A 2
C7A C 0.189(3) 0.3641(8) 0.5028(19) 0.033(3) Uani 0.463(5) 1 d D U . A 1
H7AA H 0.285308 0.353968 0.563738 0.040 Uiso 0.463(5) 1 calc R . . A 1
H7AB H 0.149205 0.383142 0.551325 0.040 Uiso 0.463(5) 1 calc R . . A 1
C7B C 0.112(2) 0.3611(7) 0.443(2) 0.036(3) Uani 0.537(5) 1 d D U . A 2
H7BA H 0.099890 0.377743 0.513548 0.044 Uiso 0.537(5) 1 calc R . . A 2
H7BB H 0.018554 0.353535 0.371228 0.044 Uiso 0.537(5) 1 calc R . . A 2
C8A C 0.103(3) 0.3187(10) 0.439(2) 0.037(3) Uani 0.463(5) 1 d D U . A 1
C8B C 0.191(3) 0.3130(8) 0.491(2) 0.034(3) Uani 0.537(5) 1 d D U . A 2
C9A C -0.036(3) 0.2478(7) 0.448(3) 0.049(4) Uani 0.463(5) 1 d D U . A 1
H9AA H -0.081143 0.249295 0.352345 0.059 Uiso 0.463(5) 1 calc R . . A 1
H9AB H -0.109936 0.247070 0.475526 0.059 Uiso 0.463(5) 1 calc R . . A 1
C9B C 0.238(3) 0.2409(7) 0.6334(19) 0.052(4) Uani 0.537(5) 1 d D U . A 2
H9BA H 0.240284 0.236676 0.719164 0.062 Uiso 0.537(5) 1 calc R . . A 2
H9BB H 0.335377 0.243530 0.648194 0.062 Uiso 0.537(5) 1 calc R . . A 2
C10A C 0.045(2) 0.1986(7) 0.491(3) 0.061(4) Uani 0.463(5) 1 d D U . A 1
C10B C 0.174(3) 0.1938(7) 0.5535(17) 0.064(4) Uani 0.537(5) 1 d D U . A 2
C11A C -0.016(3) 0.1564(8) 0.514(3) 0.072(6) Uani 0.463(5) 1 d D U . A 1
H11A H -0.105260 0.159176 0.510626 0.086 Uiso 0.463(5) 1 calc R . . A 1
C11B C 0.082(3) 0.1970(6) 0.4230(17) 0.062(4) Uani 0.537(5) 1 d D U . A 2
H11B H 0.056374 0.229183 0.381622 0.075 Uiso 0.537(5) 1 calc R . . A 2
C12A C 0.052(3) 0.1100(8) 0.542(4) 0.085(5) Uani 0.463(5) 1 d D U . A 1
H12A H 0.008098 0.080444 0.552746 0.102 Uiso 0.463(5) 1 calc R . . A 1
C12B C 0.028(3) 0.1526(7) 0.3530(18) 0.073(5) Uani 0.537(5) 1 d D U . A 2
H12B H -0.039401 0.154413 0.264398 0.087 Uiso 0.537(5) 1 calc R . . A 2
C13A C 0.185(3) 0.1071(7) 0.555(3) 0.091(4) Uani 0.463(5) 1 d D U . A 1
C13B C 0.072(3) 0.1059(6) 0.4127(17) 0.094(4) Uani 0.537(5) 1 d D U . A 2
C14A C 0.252(2) 0.1504(9) 0.546(3) 0.077(4) Uani 0.463(5) 1 d D U . A 1
H14A H 0.346931 0.148808 0.563489 0.092 Uiso 0.463(5) 1 calc R . . A 1
C14B C 0.152(3) 0.1031(7) 0.5452(19) 0.091(4) Uani 0.537(5) 1 d D U . A 2
H14B H 0.169327 0.071140 0.588183 0.109 Uiso 0.537(5) 1 calc R . . A 2
C15A C 0.181(2) 0.1959(7) 0.510(2) 0.064(4) Uani 0.463(5) 1 d D U . A 1
H15A H 0.225096 0.225441 0.499457 0.077 Uiso 0.463(5) 1 calc R . . A 1
C15B C 0.207(3) 0.1472(7) 0.6153(17) 0.079(4) Uani 0.537(5) 1 d D U . A 2
H15B H 0.268198 0.145369 0.705661 0.095 Uiso 0.537(5) 1 calc R . . A 2
C16A C 0.640(4) 0.2402(7) 0.623(2) 0.046(4) Uani 0.463(5) 1 d D U . A 1
H16A H 0.559896 0.242075 0.641197 0.055 Uiso 0.463(5) 1 calc R . . A 1
H16B H 0.723761 0.235005 0.707127 0.055 Uiso 0.463(5) 1 calc R . . A 1
C16B C 0.725(3) 0.2437(7) 0.441(3) 0.054(4) Uani 0.537(5) 1 d D U . A 2
H16C H 0.825955 0.242705 0.467301 0.065 Uiso 0.537(5) 1 calc R . . A 2
H16D H 0.675320 0.243071 0.344911 0.065 Uiso 0.537(5) 1 calc R . . A 2
C17A C 0.623(4) 0.1930(7) 0.542(2) 0.064(4) Uani 0.463(5) 1 d D U . A 1
C17B C 0.686(3) 0.1969(6) 0.493(2) 0.061(4) Uani 0.537(5) 1 d D U . A 2
C18A C 0.635(5) 0.1461(7) 0.601(2) 0.080(4) Uani 0.463(5) 1 d D U . A 1
H18A H 0.661174 0.144136 0.690671 0.096 Uiso 0.463(5) 1 calc R . . A 1
C18B C 0.579(3) 0.1984(7) 0.526(3) 0.064(4) Uani 0.537(5) 1 d D U . A 2
H18B H 0.530631 0.229461 0.517913 0.077 Uiso 0.537(5) 1 calc R . . A 2
C19A C 0.609(5) 0.1021(7) 0.528(2) 0.095(4) Uani 0.463(5) 1 d D U . A 1
H19A H 0.611352 0.070148 0.567516 0.113 Uiso 0.463(5) 1 calc R . . A 1
C19B C 0.541(3) 0.1551(8) 0.569(3) 0.078(4) Uani 0.537(5) 1 d D U . A 2
H19B H 0.466224 0.156281 0.591143 0.093 Uiso 0.537(5) 1 calc R . . A 2
C20A C 0.579(4) 0.1045(7) 0.399(2) 0.100(5) Uani 0.463(5) 1 d D U . A 1
C20B C 0.611(3) 0.1103(7) 0.581(2) 0.090(4) Uani 0.537(5) 1 d D U . A 2
C21A C 0.564(4) 0.1517(8) 0.340(2) 0.083(6) Uani 0.463(5) 1 d D U . A 1
H21A H 0.537922 0.153685 0.250032 0.100 Uiso 0.463(5) 1 calc R . . A 1
C21B C 0.721(3) 0.1086(7) 0.551(3) 0.082(4) Uani 0.537(5) 1 d D U . A 2
H21B H 0.769736 0.077684 0.559959 0.098 Uiso 0.537(5) 1 calc R . . A 2
C22A C 0.588(3) 0.1959(7) 0.412(2) 0.065(4) Uani 0.463(5) 1 d D U . A 1
H22A H 0.579702 0.228115 0.371990 0.078 Uiso 0.463(5) 1 calc R . . A 1
C22B C 0.758(2) 0.1521(7) 0.507(2) 0.065(5) Uani 0.537(5) 1 d D U . A 2
H22B H 0.833754 0.151151 0.486397 0.078 Uiso 0.537(5) 1 calc R . . A 2
C23A C 0.246(2) 0.0576(10) 0.5931(17) 0.122(3) Uani 0.463(5) 1 d D U . A 1
C23B C 0.0555(19) 0.0641(8) 0.3273(19) 0.135(5) Uani 0.537(5) 1 d D U . A 2
C24A C 0.573(2) 0.0537(10) 0.3515(16) 0.138(6) Uani 0.463(5) 1 d D U . A 1
C24B C 0.5655(17) 0.0662(9) 0.6234(16) 0.121(3) Uani 0.537(5) 1 d D U . A 2
Cl1 Cl -0.250000 0.34627(18) 0.250000 0.0431(12) Uani 1 2 d S TU P . .
Cl2 Cl -0.0209(4) 0.32333(16) 0.7182(3) 0.0532(10) Uani 1 1 d . U . . .
O1W O 0.750000 0.4603(8) 0.750000 0.086(6) Uani 1 2 d DS TU P . .
H1WA H 0.683830 0.456012 0.771790 0.129 Uiso 0.5 1 d DR . . . .
H1WB H 0.771430 0.429702 0.737080 0.129 Uiso 0.5 1 d DR . . . .
O2W O 0.250000 0.4785(6) 0.750000 0.091(7) Uani 1 2 d DS TU P . .
H2WA H 0.175100 0.452913 0.714360 0.136 Uiso 0.5 1 d DR . . . .
H2WB H 0.315460 0.460183 0.761170 0.136 Uiso 0.5 1 d DR . . . .
O3W O -0.3297(14) 0.4443(5) 0.0705(10) 0.065(3) Uani 1 1 d D U . . .
H3WA H -0.314283 0.416127 0.114560 0.097 Uiso 1 1 d DR . . . .
H3WB H -0.365733 0.466637 0.101550 0.097 Uiso 1 1 d DR . . . .
O4W O -0.013(2) 0.4375(5) 0.6855(12) 0.116(7) Uani 1 1 d D U . . .
H4WA H -0.058836 0.441653 0.601959 0.174 Uiso 1 1 d DR . . . .
H4WB H 0.009574 0.405613 0.702569 0.174 Uiso 1 1 d DR . . . .
O5W O 0.250000 0.2359(5) 0.250000 0.042(3) Uani 1 2 d S TU P A .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Gd1 0.0294(6) 0.0436(6) 0.0183(4) 0.000 0.0085(4) 0.000
F1A 0.149(10) 0.087(9) 0.103(9) -0.003(8) -0.007(9) 0.008(8)
F1B 0.142(6) 0.088(5) 0.091(5) 0.010(5) 0.014(5) -0.001(5)
F2A 0.150(10) 0.089(9) 0.103(9) -0.004(8) -0.006(9) 0.008(8)
F2B 0.141(6) 0.089(5) 0.091(5) 0.010(5) 0.013(5) -0.002(5)
F3A 0.150(10) 0.088(9) 0.103(9) -0.003(8) -0.006(9) 0.007(8)
F3B 0.140(6) 0.088(5) 0.091(5) 0.011(5) 0.014(5) -0.002(5)
F4A 0.142(6) 0.089(5) 0.091(5) 0.009(5) 0.013(5) -0.001(5)
F4B 0.196(10) 0.084(7) 0.069(7) -0.005(6) 0.011(8) -0.009(8)
F5A 0.143(6) 0.090(5) 0.093(6) 0.010(5) 0.013(5) -0.001(5)
F5B 0.197(10) 0.083(7) 0.067(7) -0.006(6) 0.009(8) -0.011(8)
F6A 0.142(6) 0.088(5) 0.091(5) 0.009(5) 0.013(5) -0.001(5)
F6B 0.196(10) 0.083(7) 0.069(7) -0.006(6) 0.009(8) -0.010(8)
O1A 0.039(5) 0.044(5) 0.022(5) 0.002(5) 0.014(4) 0.005(5)
O1B 0.043(8) 0.051(8) 0.018(6) 0.001(6) 0.008(6) 0.000(7)
O2A 0.031(6) 0.042(6) 0.018(5) 0.005(5) 0.013(5) -0.002(5)
O2B 0.042(5) 0.045(5) 0.023(5) 0.002(5) 0.011(4) 0.008(5)
N1B 0.039(4) 0.043(4) 0.026(4) 0.002(3) 0.018(3) 0.008(4)
N2B 0.030(4) 0.042(5) 0.023(4) 0.001(4) 0.012(4) -0.001(4)
N3A 0.040(6) 0.043(6) 0.024(5) 0.001(5) 0.019(5) 0.002(6)
N3B 0.052(6) 0.050(6) 0.026(5) 0.002(5) 0.022(5) 0.002(6)
N4A 0.050(6) 0.043(6) 0.022(5) 0.002(5) 0.020(5) 0.003(6)
N4B 0.044(6) 0.045(6) 0.027(5) 0.002(5) 0.012(5) -0.001(5)
C1A 0.045(9) 0.048(9) 0.032(7) 0.003(7) 0.020(7) 0.004(7)
C1B 0.043(9) 0.047(9) 0.032(7) 0.006(7) 0.021(7) 0.008(7)
C2A 0.043(8) 0.048(8) 0.031(6) 0.003(6) 0.022(6) 0.004(6)
C2B 0.044(8) 0.049(8) 0.032(6) 0.003(6) 0.020(6) 0.008(7)
C3A 0.035(6) 0.043(6) 0.023(6) 0.001(5) 0.014(5) 0.002(6)
C3B 0.035(5) 0.043(6) 0.023(5) 0.001(5) 0.015(5) 0.006(5)
C4A 0.033(5) 0.043(6) 0.022(5) 0.001(5) 0.011(5) 0.000(5)
C4B 0.033(6) 0.043(6) 0.021(6) -0.001(5) 0.016(5) 0.003(6)
C5A 0.029(6) 0.044(6) 0.022(6) 0.001(6) 0.013(5) -0.002(6)
C5B 0.032(5) 0.043(5) 0.025(5) -0.002(5) 0.009(5) 0.001(5)
C6A 0.034(5) 0.042(5) 0.020(5) 0.001(5) 0.015(5) 0.000(5)
C6B 0.034(5) 0.044(5) 0.023(5) 0.000(5) 0.014(5) -0.001(5)
C7A 0.039(6) 0.044(5) 0.023(5) 0.000(5) 0.019(5) 0.006(5)
C7B 0.041(6) 0.044(5) 0.028(5) 0.001(5) 0.018(5) 0.006(5)
C8A 0.044(5) 0.044(5) 0.023(5) 0.001(4) 0.017(4) 0.006(5)
C8B 0.042(5) 0.045(5) 0.023(5) 0.002(4) 0.020(4) 0.006(5)
C9A 0.076(8) 0.049(7) 0.027(6) 0.000(6) 0.028(6) 0.002(7)
C9B 0.079(8) 0.051(7) 0.027(6) 0.008(6) 0.026(6) 0.003(7)
C10A 0.095(7) 0.054(6) 0.031(6) 0.003(5) 0.028(6) 0.002(6)
C10B 0.097(7) 0.055(6) 0.035(6) 0.007(5) 0.027(6) 0.003(6)
C11A 0.107(9) 0.059(8) 0.038(8) 0.002(8) 0.023(8) -0.001(8)
C11B 0.095(7) 0.054(6) 0.034(6) 0.002(6) 0.026(6) 0.003(6)
C12A 0.121(8) 0.065(6) 0.048(6) 0.005(6) 0.021(7) 0.001(7)
C12B 0.109(8) 0.059(7) 0.038(7) 0.000(6) 0.023(7) -0.001(7)
C13A 0.125(7) 0.067(6) 0.055(6) 0.006(5) 0.020(6) 0.003(6)
C13B 0.135(8) 0.069(6) 0.053(6) 0.001(6) 0.019(6) -0.001(6)
C14A 0.110(7) 0.060(6) 0.046(6) 0.007(6) 0.023(6) 0.004(6)
C14B 0.124(7) 0.067(6) 0.056(6) 0.007(5) 0.020(6) 0.003(6)
C15A 0.098(7) 0.054(6) 0.035(6) 0.005(5) 0.026(6) 0.004(6)
C15B 0.113(7) 0.061(6) 0.045(6) 0.006(5) 0.021(6) 0.003(6)
C16A 0.070(8) 0.045(7) 0.029(6) 0.001(6) 0.027(6) 0.005(7)
C16B 0.071(8) 0.048(7) 0.037(7) -0.003(6) 0.019(6) 0.000(7)
C17A 0.091(7) 0.050(6) 0.044(6) 0.002(5) 0.024(6) 0.005(6)
C17B 0.087(7) 0.049(6) 0.041(6) -0.001(6) 0.024(6) 0.003(6)
C18A 0.107(7) 0.058(6) 0.055(6) 0.002(6) 0.021(6) 0.005(6)
C18B 0.091(7) 0.050(6) 0.044(6) 0.002(5) 0.024(6) 0.004(6)
C19A 0.121(7) 0.066(6) 0.066(6) 0.004(6) 0.016(6) 0.003(6)
C19B 0.105(7) 0.057(6) 0.054(6) 0.002(6) 0.022(6) 0.006(6)
C20A 0.126(8) 0.067(6) 0.068(7) 0.000(6) 0.011(7) 0.005(7)
C20B 0.118(7) 0.065(6) 0.063(6) 0.002(6) 0.021(6) 0.004(6)
C21A 0.114(10) 0.056(8) 0.053(8) -0.003(8) 0.016(9) 0.006(9)
C21B 0.111(8) 0.060(6) 0.056(6) 0.002(6) 0.023(6) 0.005(7)
C22A 0.091(7) 0.049(6) 0.043(6) 0.001(6) 0.021(6) 0.004(6)
C22B 0.096(9) 0.052(8) 0.045(8) 0.001(7) 0.030(8) 0.004(8)
C23A 0.142(6) 0.088(5) 0.090(5) 0.009(4) 0.013(5) -0.001(5)
C23B 0.196(10) 0.083(7) 0.068(7) -0.006(6) 0.010(7) -0.010(8)
C24A 0.150(10) 0.088(8) 0.102(9) -0.003(8) -0.006(9) 0.007(8)
C24B 0.141(6) 0.087(5) 0.090(5) 0.010(4) 0.013(5) -0.002(5)
Cl1 0.036(3) 0.058(3) 0.036(2) 0.000 0.017(2) 0.000
Cl2 0.054(2) 0.074(3) 0.0245(15) -0.0098(15) 0.0120(16) -0.011(2)
O1W 0.073(14) 0.097(15) 0.079(13) 0.000 0.026(11) 0.000
O2W 0.19(2) 0.055(10) 0.041(9) 0.000 0.059(13) 0.000
O3W 0.074(8) 0.076(8) 0.039(6) 0.005(5) 0.021(6) 0.016(7)
O4W 0.21(2) 0.067(9) 0.041(7) 0.007(6) 0.031(10) 0.057(11)
O5W 0.039(8) 0.050(8) 0.037(7) 0.000 0.017(6) 0.000

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1A 2.380(19) . ?
Gd1 O1A 2.380(19) 2 ?
Gd1 O1B 2.378(18) . ?
Gd1 O1B 2.378(18) 2 ?
Gd1 O2A 2.371(17) 2 ?
Gd1 O2A 2.371(17) . ?
Gd1 O2B 2.366(16) 2 ?
Gd1 O2B 2.366(16) . ?
Gd1 N1B 2.654(10) 2 ?
Gd1 N2B 2.641(10) 2 ?
Gd1 N2B 2.641(10) . ?
Gd1 O5W 2.557(13) . ?
F1A C24A 1.340(13) . ?
F1B C24B 1.340(13) . ?
F2A C24A 1.340(13) . ?
F2B C24B 1.340(13) . ?
F3A C24A 1.341(13) . ?
F3B C24B 1.339(13) . ?
F4A C23A 1.340(13) . ?
F4B C23B 1.341(13) . ?
F5A C23A 1.340(13) . ?
F5B C23B 1.340(13) . ?
F6A C23A 1.339(13) . ?
F6B C23B 1.339(13) . ?
O1A C8A 1.28(3) . ?
O1B C6B 1.25(3) 2 ?
O2A C6A 1.24(3) . ?
O2B C8B 1.26(3) . ?
N1B C2A 1.490(15) . ?
N1B C2B 1.500(15) . ?
N1B C3A 1.503(15) . ?
N1B C3B 1.480(15) . ?
N1B C7A 1.496(15) . ?
N1B C7B 1.498(15) . ?
N2B C1A 1.51(3) 2 ?
N2B C1B 1.47(3) 2 ?
N2B C4A 1.473(15) . ?
N2B C4B 1.490(15) . ?
N2B C5A 1.496(15) . ?
N2B C5B 1.487(15) . ?
N3A H3A 0.8800 . ?
N3A C6A 1.32(2) . ?
N3A C16A 1.44(2) . ?
N3B H3B 0.8800 . ?
N3B C8B 1.313(19) . ?
N3B C9B 1.44(2) . ?
N4A H4A 0.8800 . ?
N4A C8A 1.31(2) . ?
N4A C9A 1.45(2) . ?
N4B H4B 0.8800 . ?
N4B C6B 1.314(19) . ?
N4B C16B 1.44(2) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.488(17) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.493(18) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.481(17) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.486(18) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.495(18) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.481(17) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.488(18) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8B 1.485(17) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.51(2) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10B 1.511(19) . ?
C10A C11A 1.384(14) . ?
C10A C15A 1.382(14) . ?
C10B C11B 1.381(13) . ?
C10B C15B 1.382(13) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.386(14) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.387(14) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.379(14) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.384(14) . ?
C13A C14A 1.383(14) . ?
C13A C23A 1.43(3) . ?
C13B C14B 1.379(14) . ?
C13B C23B 1.43(3) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.382(14) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.384(14) . ?
C15A H15A 0.9500 . ?
C15B H15B 0.9500 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.51(2) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C16B C17B 1.516(19) . ?
C17A C18A 1.384(14) . ?
C17A C22A 1.380(14) . ?
C17B C18B 1.378(14) . ?
C17B C22B 1.381(13) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.377(14) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.385(14) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.383(14) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.376(14) . ?
C20A C21A 1.391(14) . ?
C20A C24A 1.43(3) . ?
C20B C21B 1.383(14) . ?
C20B C24B 1.43(3) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.384(14) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.388(14) . ?
C22A H22A 0.9500 . ?
C22B H22B 0.9500 . ?
O1W H1WA 0.8701 . ?
O1W H1WA 0.8701 2_656 ?
O1W H1WB 0.8688 2_656 ?
O1W H1WB 0.8689 . ?
O2W H2WA 0.9866 . ?
O2W H2WB 0.8165 2_556 ?
O2W H2WB 0.8165 . ?
O3W H3WA 0.8705 . ?
O3W H3WB 0.8699 . ?
O4W H4WA 0.8694 . ?
O4W H4WB 0.8695 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Gd1 O1A 140.2(9) 2 . ?
O1A Gd1 N1B 152.4(5) . 2 ?
O1A Gd1 N1B 62.4(5) 2 2 ?
O1A Gd1 N2B 85.7(5) . 2 ?
O1A Gd1 N2B 85.7(5) 2 . ?
O1A Gd1 N2B 120.1(5) 2 2 ?
O1A Gd1 N2B 120.1(5) . . ?
O1A Gd1 O5W 70.1(5) 2 . ?
O1A Gd1 O5W 70.1(5) . . ?
O1B Gd1 N2B 64.5(5) 2 . ?
O1B Gd1 N2B 153.2(5) . . ?
O1B Gd1 O5W 68.4(4) . . ?
O1B Gd1 O5W 68.4(4) 2 . ?
O2A Gd1 O1A 83.7(6) 2 2 ?
O2A Gd1 O1A 83.7(6) . . ?
O2A Gd1 O1A 81.9(6) 2 . ?
O2A Gd1 O1A 81.9(6) . 2 ?
O2A Gd1 O1B 42.7(6) . 2 ?
O2A Gd1 O1B 117.6(6) 2 2 ?
O2A Gd1 O2A 136.8(9) . 2 ?
O2A Gd1 N1B 87.1(5) 2 2 ?
O2A Gd1 N1B 120.6(5) . 2 ?
O2A Gd1 N2B 154.4(5) 2 . ?
O2A Gd1 N2B 63.9(5) 2 2 ?
O2A Gd1 N2B 63.9(5) . . ?
O2A Gd1 N2B 154.4(5) . 2 ?
O2A Gd1 O5W 68.4(4) 2 . ?
O2A Gd1 O5W 68.4(4) . . ?
O2B Gd1 O1B 80.8(6) . . ?
O2B Gd1 O1B 82.8(6) 2 . ?
O2B Gd1 N2B 121.5(5) 2 . ?
O2B Gd1 N2B 87.9(5) . . ?
O2B Gd1 O5W 67.3(4) . . ?
O2B Gd1 O5W 67.3(4) 2 . ?
N2B Gd1 N1B 66.7(3) 2 2 ?
N2B Gd1 N1B 67.4(3) . 2 ?
N2B Gd1 N2B 102.4(4) . 2 ?
O5W Gd1 N1B 128.4(2) . 2 ?
O5W Gd1 N2B 128.8(2) . . ?
O5W Gd1 N2B 128.8(2) . 2 ?
C8A O1A Gd1 122.8(16) . . ?
C6B O1B Gd1 120.6(14) 2 . ?
C6A O2A Gd1 120.7(14) . . ?
C8B O2B Gd1 119.4(13) . . ?
C2A N1B Gd1 112.0(12) . . ?
C2A N1B C3A 108.1(16) . . ?
C2A N1B C7A 112.5(16) . . ?
C2B N1B Gd1 110.5(13) . . ?
C3A N1B Gd1 112.3(10) . . ?
C3B N1B Gd1 110.1(12) . . ?
C3B N1B C2B 113.4(17) . . ?
C3B N1B C7B 109.4(15) . . ?
C7A N1B Gd1 105.8(11) . . ?
C7A N1B C3A 106.0(15) . . ?
C7B N1B Gd1 101.3(10) . . ?
C7B N1B C2B 111.5(17) . . ?
C1A N2B Gd1 112.8(12) 2 . ?
C1B N2B Gd1 112.1(12) 2 . ?
C1B N2B C4B 111.7(17) 2 . ?
C1B N2B C5B 107.2(17) 2 . ?
C4A N2B Gd1 112.2(12) . . ?
C4A N2B C1A 109.3(16) . 2 ?
C4A N2B C5A 109.1(15) . . ?
C4B N2B Gd1 113.1(12) . . ?
C5A N2B Gd1 103.6(11) . . ?
C5A N2B C1A 109.7(17) . 2 ?
C5B N2B Gd1 105.2(11) . . ?
C5B N2B C4B 107.1(16) . . ?
C6A N3A H3A 118.4 . . ?
C6A N3A C16A 123(2) . . ?
C16A N3A H3A 118.4 . . ?
C8B N3B H3B 118.9 . . ?
C8B N3B C9B 122(2) . . ?
C9B N3B H3B 118.9 . . ?
C8A N4A H4A 118.2 . . ?
C8A N4A C9A 124(2) . . ?
C9A N4A H4A 118.2 . . ?
C6B N4B H4B 117.3 . . ?
C6B N4B C16B 125(2) . . ?
C16B N4B H4B 117.3 . . ?
N2B C1A H1AA 109.3 2 . ?
N2B C1A H1AB 109.3 2 . ?
H1AA C1A H1AB 107.9 . . ?
C2A C1A N2B 112(2) . 2 ?
C2A C1A H1AA 109.3 . . ?
C2A C1A H1AB 109.3 . . ?
N2B C1B H1BA 109.5 2 . ?
N2B C1B H1BB 109.5 2 . ?
N2B C1B C2B 111(3) 2 . ?
H1BA C1B H1BB 108.1 . . ?
C2B C1B H1BA 109.5 . . ?
C2B C1B H1BB 109.5 . . ?
N1B C2A H2AA 109.0 . . ?
N1B C2A H2AB 109.0 . . ?
C1A C2A N1B 113.1(19) . . ?
C1A C2A H2AA 109.0 . . ?
C1A C2A H2AB 109.0 . . ?
H2AA C2A H2AB 107.8 . . ?
N1B C2B H2BA 109.1 . . ?
N1B C2B H2BB 109.1 . . ?
C1B C2B N1B 113(2) . . ?
C1B C2B H2BA 109.1 . . ?
C1B C2B H2BB 109.1 . . ?
H2BA C2B H2BB 107.8 . . ?
N1B C3A H3AA 109.0 . . ?
N1B C3A H3AB 109.0 . . ?
H3AA C3A H3AB 107.8 . . ?
C4A C3A N1B 113.0(18) . . ?
C4A C3A H3AA 109.0 . . ?
C4A C3A H3AB 109.0 . . ?
N1B C3B H3BA 109.6 . . ?
N1B C3B H3BB 109.6 . . ?
N1B C3B C4B 110.1(18) . . ?
H3BA C3B H3BB 108.1 . . ?
C4B C3B H3BA 109.6 . . ?
C4B C3B H3BB 109.6 . . ?
N2B C4A C3A 110.5(17) . . ?
N2B C4A H4AA 109.6 . . ?
N2B C4A H4AB 109.6 . . ?
C3A C4A H4AA 109.6 . . ?
C3A C4A H4AB 109.6 . . ?
H4AA C4A H4AB 108.1 . . ?
N2B C4B H4BA 109.1 . . ?
N2B C4B H4BB 109.1 . . ?
C3B C4B N2B 112.5(18) . . ?
C3B C4B H4BA 109.1 . . ?
C3B C4B H4BB 109.1 . . ?
H4BA C4B H4BB 107.8 . . ?
N2B C5A H5AA 110.3 . . ?
N2B C5A H5AB 110.3 . . ?
H5AA C5A H5AB 108.5 . . ?
C6A C5A N2B 107.2(16) . . ?
C6A C5A H5AA 110.3 . . ?
C6A C5A H5AB 110.3 . . ?
N2B C5B H5BA 109.8 . . ?
N2B C5B H5BB 109.8 . . ?
H5BA C5B H5BB 108.2 . . ?
C6B C5B N2B 109.5(14) . . ?
C6B C5B H5BA 109.8 . . ?
C6B C5B H5BB 109.8 . . ?
O2A C6A N3A 122(2) . . ?
O2A C6A C5A 120.9(19) . . ?
N3A C6A C5A 116.6(19) . . ?
O1B C6B N4B 121.3(19) 2 . ?
O1B C6B C5B 121.2(18) 2 . ?
N4B C6B C5B 117.4(18) . . ?
N1B C7A H7AA 110.7 . . ?
N1B C7A H7AB 110.7 . . ?
H7AA C7A H7AB 108.8 . . ?
C8A C7A N1B 105.4(16) . . ?
C8A C7A H7AA 110.7 . . ?
C8A C7A H7AB 110.7 . . ?
N1B C7B H7BA 109.7 . . ?
N1B C7B H7BB 109.7 . . ?
H7BA C7B H7BB 108.2 . . ?
C8B C7B N1B 109.8(15) . . ?
C8B C7B H7BA 109.7 . . ?
C8B C7B H7BB 109.7 . . ?
O1A C8A N4A 122(2) . . ?
O1A C8A C7A 119(2) . . ?
N4A C8A C7A 119(2) . . ?
O2B C8B N3B 124(2) . . ?
O2B C8B C7B 119.9(17) . . ?
N3B C8B C7B 115.8(18) . . ?
N4A C9A H9AA 108.4 . . ?
N4A C9A H9AB 108.4 . . ?
N4A C9A C10A 115(2) . . ?
H9AA C9A H9AB 107.5 . . ?
C10A C9A H9AA 108.4 . . ?
C10A C9A H9AB 108.4 . . ?
N3B C9B H9BA 108.4 . . ?
N3B C9B H9BB 108.4 . . ?
N3B C9B C10B 115.4(18) . . ?
H9BA C9B H9BB 107.5 . . ?
C10B C9B H9BA 108.4 . . ?
C10B C9B H9BB 108.4 . . ?
C11A C10A C9A 119.2(14) . . ?
C15A C10A C9A 120.8(14) . . ?
C15A C10A C11A 120.0(10) . . ?
C11B C10B C9B 121.4(13) . . ?
C11B C10B C15B 120.5(9) . . ?
C15B C10B C9B 118.1(13) . . ?
C10A C11A H11A 120.2 . . ?
C10A C11A C12A 119.7(11) . . ?
C12A C11A H11A 120.2 . . ?
C10B C11B H11B 120.3 . . ?
C10B C11B C12B 119.4(10) . . ?
C12B C11B H11B 120.3 . . ?
C11A C12A H12A 120.2 . . ?
C13A C12A C11A 119.7(11) . . ?
C13A C12A H12A 120.2 . . ?
C11B C12B H12B 120.1 . . ?
C13B C12B C11B 119.8(10) . . ?
C13B C12B H12B 120.1 . . ?
C12A C13A C14A 120.5(10) . . ?
C12A C13A C23A 113.4(14) . . ?
C14A C13A C23A 125.7(14) . . ?
C12B C13B C23B 115.4(13) . . ?
C14B C13B C12B 120.1(10) . . ?
C14B C13B C23B 122.9(13) . . ?
C13A C14A H14A 120.3 . . ?
C15A C14A C13A 119.5(11) . . ?
C15A C14A H14A 120.3 . . ?
C13B C14B H14B 120.2 . . ?
C13B C14B C15B 119.5(11) . . ?
C15B C14B H14B 120.2 . . ?
C10A C15A H15A 120.0 . . ?
C14A C15A C10A 120.1(11) . . ?
C14A C15A H15A 119.9 . . ?
C10B C15B C14B 119.9(10) . . ?
C10B C15B H15B 120.1 . . ?
C14B C15B H15B 120.1 . . ?
N3A C16A H16A 107.4 . . ?
N3A C16A H16B 107.4 . . ?
N3A C16A C17A 119.7(18) . . ?
H16A C16A H16B 106.9 . . ?
C17A C16A H16A 107.4 . . ?
C17A C16A H16B 107.4 . . ?
N4B C16B H16C 109.0 . . ?
N4B C16B H16D 109.0 . . ?
N4B C16B C17B 113.1(17) . . ?
H16C C16B H16D 107.8 . . ?
C17B C16B H16C 109.0 . . ?
C17B C16B H16D 109.0 . . ?
C18A C17A C16A 118.2(14) . . ?
C22A C17A C16A 121.7(14) . . ?
C22A C17A C18A 120.0(10) . . ?
C18B C17B C16B 120.7(14) . . ?
C18B C17B C22B 119.9(9) . . ?
C22B C17B C16B 119.4(14) . . ?
C17A C18A H18A 119.9 . . ?
C19A C18A C17A 120.2(11) . . ?
C19A C18A H18A 119.9 . . ?
C17B C18B H18B 119.8 . . ?
C17B C18B C19B 120.4(10) . . ?
C19B C18B H18B 119.8 . . ?
C18A C19A H19A 119.9 . . ?
C18A C19A C20A 120.2(11) . . ?
C20A C19A H19A 119.9 . . ?
C18B C19B H19B 120.2 . . ?
C20B C19B C18B 119.6(10) . . ?
C20B C19B H19B 120.2 . . ?
C19A C20A C21A 119.3(10) . . ?
C19A C20A C24A 108.9(13) . . ?
C21A C20A C24A 131.8(14) . . ?
C19B C20B C21B 120.4(10) . . ?
C19B C20B C24B 117.5(13) . . ?
C21B C20B C24B 122.1(13) . . ?
C20A C21A H21A 119.8 . . ?
C22A C21A C20A 120.4(10) . . ?
C22A C21A H21A 119.8 . . ?
C20B C21B H21B 120.1 . . ?
C20B C21B C22B 119.8(10) . . ?
C22B C21B H21B 120.1 . . ?
C17A C22A C21A 119.7(10) . . ?
C17A C22A H22A 120.1 . . ?
C21A C22A H22A 120.1 . . ?
C17B C22B C21B 119.8(10) . . ?
C17B C22B H22B 120.1 . . ?
C21B C22B H22B 120.1 . . ?
F4A C23A F5A 102.6(13) . . ?
F4A C23A C13A 115.7(11) . . ?
F5A C23A C13A 115.7(11) . . ?
F6A C23A F4A 102.6(13) . . ?
F6A C23A F5A 102.6(13) . . ?
F6A C23A C13A 115.7(11) . . ?
F4B C23B C13B 115.7(11) . . ?
F5B C23B F4B 102.6(13) . . ?
F5B C23B C13B 115.6(11) . . ?
F6B C23B F4B 102.7(13) . . ?
F6B C23B F5B 102.6(13) . . ?
F6B C23B C13B 115.7(11) . . ?
F1A C24A F2A 102.6(13) . . ?
F1A C24A F3A 102.5(13) . . ?
F1A C24A C20A 115.7(11) . . ?
F2A C24A F3A 102.6(13) . . ?
F2A C24A C20A 115.7(11) . . ?
F3A C24A C20A 115.8(11) . . ?
F1B C24B C20B 115.7(11) . . ?
F2B C24B F1B 102.5(13) . . ?
F2B C24B C20B 115.6(11) . . ?
F3B C24B F1B 102.7(13) . . ?
F3B C24B F2B 102.8(13) . . ?
F3B C24B C20B 115.6(11) . . ?
H1WA O1W H1WA 165.1 . 2_656 ?
H1WA O1W H1WB 104.5 2_656 2_656 ?
H1WA O1W H1WB 104.5 . . ?
H1WA O1W H1WB 60.6 . 2_656 ?
H1WB O1W H1WA 60.6 . 2_656 ?
H1WB O1W H1WB 44.5 . 2_656 ?
H2WA O2W H2WB 98.9 . . ?
H2WA O2W H2WB 17.2 . 2_556 ?
H2WB O2W H2WB 108.0 . 2_556 ?
H3WA O3W H3WB 109.4 . . ?
H4WA O4W H4WB 109.5 . . ?

_shelx_res_file                  
;
TITL gdiiicf3_0m_a.res in P2/n
    gdiiicf3_0m_4.res
    created by SHELXL-2016/6 at 13:49:50 on 20-Mar-2020
REM Old TITL GdIIICF3_0m in P2/m
REM SHELXT solution in P2/n
REM R1 0.199, Rweak 0.053, Alpha 0.067, Orientation as input
REM Formula found by SHELXT: C59 N26 O3W F8 Cl4 Gd
CELL 0.71073 10.8408 26.2799 11.5932 90 117.247 90
ZERR 2 0.0006 0.0013 0.0005 0 0.003 0
LATT 1
SYMM 0.5-X,+Y,0.5-Z
SFAC C H Cl F Gd N O
UNIT 96 132 6 24 2 16 22
DFIX 0.83 O1W H1Wb O1W H1Wa O2W H2Wb O2W H2Wa O3W H3Wb O3W H3Wa O4W H4Wb =
 O4W H4WA
SADI N1B C2A N1B C2B N1B C7B N1B C7A N1B C3B N1B C3A N2B C4A N2B C4B N2B =
 C5B N2B C5A
SADI C6B C5B C6A C5A C3A C4A C4B C3B C7B C8B C7A C8A C2A C1A C1B C2B
SADI N4B C6B N3A C6A N3B C8B N4A C8A
SADI N4B C16B N3A C16A N3B C9B N4A C9A
SADI C10A C9A C10B C9B C16A C17A C17B C16B
SADI C17B C18B C22A C17A C17B C22B C18A C17A C22B C21B C18A C19A C19B C18B =
 C19B C20B C21B C20B C20A C19A C20A C21A C21A C22A C10A C15A C10A C11A C12A =
 C11A C12A C13A C15B C14B C13A C14A C15A C14A C15B C10B C12B C11B C12B C13B =
 C13B C14B C10B C11B
SADI C16A C18A C9A C11A C16B C22B C9B C15B
SADI C16A C22A C9A C15A C16B C18B C9B C11B
SADI C11B C15B C10B C14B C15B C13B C12B C14B C13B C11B C12B C10B C17B C19B =
 C18B C20B C19B C21B C20B C22B C21B C17B C22B C18B C11A C15A C10A C14A C15A =
 C13A C12A C14A C13A C11A C12A C10A C17A C19A C18A C20A C19A C21A C20A C22A =
 C21A C17A C22A C18A
SADI 0.005 C24A C20A C23B C13B C20B C24B C23A C13A
SADI 0.005 C23B F6B C23B F4B C23B F5B C23A F6A C23A F5A C23A F4A C24B F3B =
 C24B F1B C24B F2B C24A F1A C24A F2A C24A F3A
SADI 0.005 F5B F4B F4B F6B F6B F5B F4A F6A F6A F5A F5A F4A F2B F3B F3B F1B =
 F1B F2B F1A F2A F2A F3A F3A F1A
SADI 0.005 C13B F5B C13B F4B C13B F6B C13A F5A C13A F6A C13A F4A C20B F1B =
 C20B F2B C20B F3B C20A F2A C20A F3A C20A F1A
DANG 1.33 H1Wb H1Wa H2Wb H2Wa H4Wb H4Wa H3Wb H3Wa
FLAT C17A C22A C21A C20A C19A C18A
FLAT C17B C22B C21B C20B C19B C18B
FLAT C10A C15A C14A C13A C12A C11A
FLAT C10B C15B C14B C13B C12B C11B
SIMU 0.02 0.002 2 F1A F2A F3A F4A F5A F6A O1A O1A O1B O1B O1B O2A O2A O2B =
 O2B O2B N1B > N3B N3B N3B N4A N4B N4B N4B C1A C1A C1B C2A C2A C2B C3A C3A =
 C3A C3B C4A C4A C4A C5A C5B C5B C5B C6A C6B C6B C6B C7A C7B C7B C7B C8A C8B =
 C8B C8B C9A C9B C9B C9B C10A C10B C10B C10B C11A C11B C11B C11B C12A C12B =
 C12B C12B C13A C13B C13B C13B C14A C14A C14B C14B C14B C15A C15A C15B C15B =
 C16A C16A C16B C16B C17A C17A C17B C17B C18A C18A C18B C18B C19A C19A C19B =
 C19B C20A C20A C20B C20B C21A C21A C21B C21B C22A C22B C22B C23B C23B C23B =
 C24B C24B > O1W
SIMU 0.01 0.002 2

L.S. 10
PLAN  30
SIZE 0.15 0.15 0.2
TEMP -173.05
HTAB
BOND $H
list 4
fmap 2
acta
TWIN -1 0 0 0 -1 0 1 0 1 2
REM <olex2.extras>
REM <HklSrc "%.\\GdIIICF3_0m.hkl">
REM </olex2.extras>

WGHT    0.161200   28.456499
EXTI    0.006828
BASF   0.08951
FVAR       0.38373   0.46289   0.51776
GD1   5    0.250000    0.333155    0.250000    10.50000    0.02939    0.04361 =
         0.01831    0.00000    0.00854    0.00000
PART 1
F1A   4    0.522213    0.049249    0.222635    21.00000    0.14947    0.08707 =
         0.10279   -0.00337   -0.00705    0.00771
PART 0
PART 2
F1B   4    0.529728    0.073914    0.718404   -21.00000    0.14163    0.08809 =
         0.09066    0.01007    0.01359   -0.00141
PART 0
PART 1
F2A   4    0.694948    0.029267    0.395918    21.00000    0.15001    0.08878 =
         0.10283   -0.00358   -0.00633    0.00772
PART 0
PART 2
F2B   4    0.453195    0.042845    0.532406   -21.00000    0.14147    0.08869 =
         0.09088    0.00958    0.01273   -0.00229
PART 0
PART 1
F3A   4    0.494985    0.020813    0.377837    21.00000    0.15018    0.08832 =
         0.10264   -0.00326   -0.00582    0.00701
PART 0
PART 2
F3B   4    0.657748    0.028212    0.670755   -21.00000    0.14037    0.08756 =
         0.09089    0.01070    0.01374   -0.00153
PART 0
PART 1
F4A   4    0.280704    0.034342    0.509188    21.00000    0.14177    0.08898 =
         0.09098    0.00881    0.01271   -0.00106
PART 0
PART 2
F4B   4    0.138641    0.064830    0.270173   -21.00000    0.19618    0.08407 =
         0.06892   -0.00499    0.01080   -0.00894
PART 0
PART 1
F5A   4    0.167684    0.022625    0.612436    21.00000    0.14279    0.08962 =
         0.09256    0.00969    0.01286   -0.00105
PART 0
PART 2
F5B   4   -0.070708    0.059056    0.226224   -21.00000    0.19666    0.08268 =
         0.06708   -0.00648    0.00883   -0.01122
PART 0
PART 1
F6A   4    0.364694    0.055847    0.704135    21.00000    0.14196    0.08831 =
         0.09085    0.00948    0.01319   -0.00076
PART 0
PART 2
F6B   4    0.078862    0.017820    0.381510   -21.00000    0.19619    0.08293 =
         0.06872   -0.00562    0.00859   -0.00986
PART 0
PART 1
O1A   7    0.099509    0.302329    0.332521    21.00000    0.03901    0.04389 =
         0.02186    0.00183    0.01440    0.00477
PART 0
PART 2
O1B   7    0.022186    0.299860    0.174919   -21.00000    0.04311    0.05106 =
         0.01841    0.00116    0.00807    0.00001
PART 0
PART 1
O2A   7    0.426770    0.299932    0.446357    21.00000    0.03098    0.04157 =
         0.01815    0.00499    0.01256   -0.00185
PART 0
PART 2
O2B   7    0.272074    0.298346    0.446796   -21.00000    0.04210    0.04500 =
         0.02283    0.00158    0.01105    0.00758
PART 0
N1B   6    0.187880    0.395957    0.395108    11.00000    0.03919    0.04318 =
         0.02642    0.00223    0.01834    0.00775
N2B   6    0.453900    0.396133    0.390122    11.00000    0.02950    0.04207 =
         0.02329    0.00077    0.01225   -0.00079
PART 1
N3A   6    0.654085    0.288982    0.574120    21.00000    0.04037    0.04256 =
         0.02371    0.00100    0.01945    0.00236
AFIX  43
H3A   2    0.737767    0.301899    0.601902    21.00000   -1.20000
AFIX   0
PART 0
PART 2
N3B   6    0.168455    0.288003    0.577430   -21.00000    0.05218    0.04960 =
         0.02599    0.00185    0.02212    0.00221
AFIX  43
H3B   2    0.108866    0.300418    0.602075   -21.00000   -1.20000
AFIX   0
PART 0
PART 1
N4A   6    0.044674    0.293851    0.498407    21.00000    0.04996    0.04318 =
         0.02172    0.00165    0.02045    0.00345
AFIX  43
H4A   2    0.054574    0.305817    0.573061    21.00000   -1.20000
AFIX   0
PART 0
PART 2
N4B   6    0.693275    0.290716    0.486239   -21.00000    0.04388    0.04470 =
         0.02737    0.00179    0.01188   -0.00066
AFIX  43
H4B   2    0.758236    0.303748    0.558463   -21.00000   -1.20000
AFIX   0
PART 0
PART 1
C1A   1    0.031868    0.439434    0.189057    31.00000    0.04478    0.04790 =
         0.03230    0.00328    0.02036    0.00431
AFIX  23
H1AA  2    0.101317    0.466008    0.200619    31.00000   -1.20000
H1AB  2   -0.061488    0.454781    0.141439    31.00000   -1.20000
AFIX   0
PART 0
PART 2
C1B   1   -0.014964    0.419972    0.186861   -31.00000    0.04312    0.04696 =
         0.03210    0.00586    0.02143    0.00759
AFIX  23
H1BA  2   -0.074244    0.394967    0.202109   -31.00000   -1.20000
H1BB  2   -0.074005    0.449010    0.138123   -31.00000   -1.20000
AFIX   0
PART 0
PART 1
C2A   1    0.052165    0.421887    0.318605    31.00000    0.04337    0.04819 =
         0.03085    0.00339    0.02210    0.00403
AFIX  23
H2AA  2   -0.023640    0.398137    0.306706    31.00000   -1.20000
H2AB  2    0.046028    0.451570    0.368311    31.00000   -1.20000
AFIX   0
PART 0
PART 2
C2B   1    0.096355    0.438244    0.313979   -31.00000    0.04381    0.04853 =
         0.03247    0.00323    0.02040    0.00774
AFIX  23
H2BA  2    0.052989    0.455205    0.362602   -31.00000   -1.20000
H2BB  2    0.153926    0.463770    0.297965   -31.00000   -1.20000
AFIX   0
PART 0
PART 1
C3A   1    0.296819    0.436170    0.458945    31.00000    0.03498    0.04279 =
         0.02319    0.00102    0.01401    0.00223
AFIX  23
H3AA  2    0.278868    0.464621    0.397313    31.00000   -1.20000
H3AB  2    0.289457    0.449656    0.535293    31.00000   -1.20000
AFIX   0
PART 0
PART 2
C3B   1    0.316345    0.414104    0.506679   -31.00000    0.03463    0.04298 =
         0.02322    0.00125    0.01504    0.00649
AFIX  23
H3BA  2    0.360916    0.385602    0.567531   -31.00000   -1.20000
H3BB  2    0.293238    0.440942    0.553551   -31.00000   -1.20000
AFIX   0
PART 0
PART 1
C4A   1    0.439581    0.417079    0.501233    31.00000    0.03318    0.04300 =
         0.02240    0.00073    0.01088    0.00026
AFIX  23
H4AA  2    0.506624    0.445220    0.540737    31.00000   -1.20000
H4AB  2    0.460898    0.390292    0.567726    31.00000   -1.20000
AFIX   0
PART 0
PART 2
C4B   1    0.413862    0.434758    0.460924   -31.00000    0.03320    0.04347 =
         0.02120   -0.00052    0.01627    0.00329
AFIX  23
H4BA  2    0.498468    0.447213    0.536489   -31.00000   -1.20000
H4BB  2    0.369918    0.464091    0.402913   -31.00000   -1.20000
AFIX   0
PART 0
PART 1
C5A   1    0.580325    0.363199    0.439481    21.00000    0.02870    0.04375 =
         0.02190    0.00111    0.01255   -0.00217
AFIX  23
H5AA  2    0.604242    0.355271    0.368640    21.00000   -1.20000
H5AB  2    0.660115    0.380822    0.509645    21.00000   -1.20000
AFIX   0
PART 0
PART 2
C5B   1    0.563115    0.363616    0.489575   -21.00000    0.03239    0.04283 =
         0.02488   -0.00200    0.00888    0.00106
AFIX  23
H5BA  2    0.653018    0.381835    0.527411   -21.00000   -1.20000
H5BB  2    0.538719    0.355996    0.560264   -21.00000   -1.20000
AFIX   0
PART 0
PART 1
C6A   1    0.547561    0.315387    0.489874    21.00000    0.03399    0.04248 =
         0.01993    0.00139    0.01480   -0.00019
PART 0
PART 2
C6B   1    0.575332    0.315623    0.428692   -21.00000    0.03360    0.04409 =
         0.02311   -0.00002    0.01391   -0.00108
PART 0
PART 1
C7A   1    0.189339    0.364136    0.502759    21.00000    0.03901    0.04362 =
         0.02263    0.00048    0.01939    0.00592
AFIX  23
H7AA  2    0.285308    0.353968    0.563738    21.00000   -1.20000
H7AB  2    0.149205    0.383142    0.551325    21.00000   -1.20000
AFIX   0
PART 0
PART 2
C7B   1    0.111763    0.361063    0.442702   -21.00000    0.04061    0.04370 =
         0.02782    0.00139    0.01844    0.00610
AFIX  23
H7BA  2    0.099890    0.377743    0.513548   -21.00000   -1.20000
H7BB  2    0.018554    0.353535    0.371228   -21.00000   -1.20000
AFIX   0
PART 0
PART 1
C8A   1    0.103485    0.318678    0.438504    21.00000    0.04410    0.04411 =
         0.02338    0.00112    0.01685    0.00561
PART 0
PART 2
C8B   1    0.190939    0.313004    0.490807   -21.00000    0.04173    0.04459 =
         0.02326    0.00194    0.02020    0.00584
PART 0
PART 1
C9A   1   -0.035702    0.247794    0.448308    21.00000    0.07620    0.04887 =
         0.02675   -0.00003    0.02768    0.00235
AFIX  23
H9AA  2   -0.081143    0.249295    0.352345    21.00000   -1.20000
H9AB  2   -0.109936    0.247070    0.475526    21.00000   -1.20000
AFIX   0
PART 0
PART 2
C9B   1    0.238126    0.240935    0.633412   -21.00000    0.07895    0.05142 =
         0.02671    0.00799    0.02552    0.00272
AFIX  23
H9BA  2    0.240284    0.236676    0.719164   -21.00000   -1.20000
H9BB  2    0.335377    0.243530    0.648194   -21.00000   -1.20000
AFIX   0
PART 0
PART 1
C10A  1    0.045441    0.198583    0.490810    21.00000    0.09534    0.05387 =
         0.03129    0.00261    0.02798    0.00174
PART 0
PART 2
C10B  1    0.174130    0.193821    0.553494   -21.00000    0.09698    0.05479 =
         0.03506    0.00702    0.02686    0.00304
PART 0
PART 1
C11A  1   -0.016291    0.156385    0.514012    21.00000    0.10715    0.05857 =
         0.03766    0.00249    0.02304   -0.00080
AFIX  43
H11A  2   -0.105260    0.159176    0.510626    21.00000   -1.20000
AFIX   0
PART 0
PART 2
C11B  1    0.082149    0.196967    0.423031   -21.00000    0.09480    0.05437 =
         0.03353    0.00175    0.02570    0.00255
AFIX  43
H11B  2    0.056374    0.229183    0.381622   -21.00000   -1.20000
AFIX   0
PART 0
PART 1
C12A  1    0.052273    0.110034    0.542213    21.00000    0.12089    0.06469 =
         0.04814    0.00490    0.02082    0.00122
AFIX  43
H12A  2    0.008098    0.080444    0.552746    21.00000   -1.20000
AFIX   0
PART 0
PART 2
C12B  1    0.027738    0.152647    0.353004   -21.00000    0.10923    0.05928 =
         0.03754   -0.00006    0.02284   -0.00086
AFIX  43
H12B  2   -0.039401    0.154413    0.264398   -21.00000   -1.20000
AFIX   0
PART 0
PART 1
C13A  1    0.184930    0.107061    0.554914    21.00000    0.12466    0.06702 =
         0.05506    0.00624    0.01971    0.00308
PART 0
PART 2
C13B  1    0.071594    0.105869    0.412658   -21.00000    0.13458    0.06854 =
         0.05291    0.00146    0.01947   -0.00050
PART 0
PART 1
C14A  1    0.252313    0.150362    0.545680    21.00000    0.11037    0.06017 =
         0.04573    0.00728    0.02336    0.00442
AFIX  43
H14A  2    0.346931    0.148808    0.563489    21.00000   -1.20000
AFIX   0
PART 0
PART 2
C14B  1    0.152030    0.103085    0.545219   -21.00000    0.12441    0.06692 =
         0.05551    0.00663    0.01951    0.00281
AFIX  43
H14B  2    0.169327    0.071140    0.588183   -21.00000   -1.20000
AFIX   0
PART 0
PART 1
C15A  1    0.180941    0.195914    0.510341    21.00000    0.09769    0.05446 =
         0.03537    0.00533    0.02579    0.00375
AFIX  43
H15A  2    0.225096    0.225441    0.499457    21.00000   -1.20000
AFIX   0
PART 0
PART 2
C15B  1    0.207407    0.147177    0.615261   -21.00000    0.11298    0.06147 =
         0.04546    0.00617    0.02109    0.00290
AFIX  43
H15B  2    0.268198    0.145369    0.705661   -21.00000   -1.20000
AFIX   0
PART 0
PART 1
C16A  1    0.640460    0.240164    0.622888    21.00000    0.06993    0.04524 =
         0.02877    0.00106    0.02730    0.00455
AFIX  23
H16A  2    0.559896    0.242075    0.641197    21.00000   -1.20000
H16B  2    0.723761    0.235005    0.707127    21.00000   -1.20000
AFIX   0
PART 0
PART 2
C16B  1    0.725259    0.243732    0.440899   -21.00000    0.07107    0.04757 =
         0.03669   -0.00300    0.01948    0.00037
AFIX  23
H16C  2    0.825955    0.242705    0.467301   -21.00000   -1.20000
H16D  2    0.675320    0.243071    0.344911   -21.00000   -1.20000
AFIX   0
PART 0
PART 1
C17A  1    0.622619    0.193038    0.542252    21.00000    0.09052    0.05009 =
         0.04361    0.00207    0.02414    0.00469
PART 0
PART 2
C17B  1    0.686095    0.196863    0.493029   -21.00000    0.08693    0.04948 =
         0.04088   -0.00077    0.02403    0.00342
PART 0
PART 1
C18A  1    0.634826    0.146073    0.600551    21.00000    0.10706    0.05816 =
         0.05486    0.00230    0.02071    0.00506
AFIX  43
H18A  2    0.661174    0.144136    0.690671    21.00000   -1.20000
AFIX   0
PART 0
PART 2
C18B  1    0.578773    0.198438    0.525571   -21.00000    0.09062    0.05003 =
         0.04405    0.00166    0.02426    0.00425
AFIX  43
H18B  2    0.530631    0.229461    0.517913   -21.00000   -1.20000
AFIX   0
PART 0
PART 1
C19A  1    0.608914    0.102143    0.528388    21.00000    0.12064    0.06647 =
         0.06558    0.00360    0.01587    0.00327
AFIX  43
H19A  2    0.611352    0.070148    0.567516    21.00000   -1.20000
AFIX   0
PART 0
PART 2
C19B  1    0.540654    0.155106    0.569351   -21.00000    0.10466    0.05740 =
         0.05441    0.00210    0.02196    0.00556
AFIX  43
H19B  2    0.466224    0.156281    0.591143   -21.00000   -1.20000
AFIX   0
PART 0
PART 1
C20A  1    0.579357    0.104471    0.399137    21.00000    0.12611    0.06743 =
         0.06804    0.00020    0.01106    0.00530
PART 0
PART 2
C20B  1    0.611248    0.110335    0.581095   -21.00000    0.11805    0.06539 =
         0.06317    0.00198    0.02099    0.00380
PART 0
PART 1
C21A  1    0.564345    0.151734    0.340166    21.00000    0.11411    0.05644 =
         0.05334   -0.00330    0.01590    0.00568
AFIX  43
H21A  2    0.537922    0.153685    0.250032    21.00000   -1.20000
AFIX   0
PART 0
PART 2
C21B  1    0.720616    0.108587    0.550770   -21.00000    0.11130    0.05952 =
         0.05634    0.00222    0.02307    0.00520
AFIX  43
H21B  2    0.769736    0.077684    0.559959   -21.00000   -1.20000
AFIX   0
PART 0
PART 1
C22A  1    0.587692    0.195921    0.412085    21.00000    0.09139    0.04855 =
         0.04323    0.00074    0.02141    0.00354
AFIX  43
H22A  2    0.579702    0.228115    0.371990    21.00000   -1.20000
AFIX   0
PART 0
PART 2
C22B  1    0.758369    0.152126    0.506872   -21.00000    0.09618    0.05201 =
         0.04454    0.00065    0.03002    0.00402
AFIX  43
H22B  2    0.833754    0.151151    0.486397   -21.00000   -1.20000
AFIX   0
PART 0
PART 1
C23A  1    0.246227    0.057627    0.593139    21.00000    0.14174    0.08835 =
         0.09050    0.00928    0.01311   -0.00084
PART 0
PART 2
C23B  1    0.055521    0.064117    0.327314   -21.00000    0.19559    0.08314 =
         0.06819   -0.00553    0.00953   -0.00983
PART 0
PART 1
C24A  1    0.573235    0.053713    0.351491    21.00000    0.14972    0.08789 =
         0.10249   -0.00337   -0.00615    0.00745
PART 0
PART 2
C24B  1    0.565497    0.066164    0.623418   -21.00000    0.14066    0.08745 =
         0.09003    0.00983    0.01346   -0.00160

PART 0
CL1   3   -0.250000    0.346272    0.250000    10.50000    0.03592    0.05777 =
         0.03636    0.00000    0.01731    0.00000

CL2   3   -0.020940    0.323325    0.718200    11.00000    0.05441    0.07371 =
         0.02452   -0.00976    0.01204   -0.01128
O1W   7    0.750000    0.460302    0.750000    10.50000    0.07265    0.09652 =
         0.07856    0.00000    0.02636    0.00000
AFIX   3
H1WA  2    0.683830    0.456012    0.771790    10.50000   -1.50000
H1WB  2    0.771430    0.429702    0.737080    10.50000   -1.50000
AFIX   0

O2W   7    0.250000    0.478453    0.750000    10.50000    0.18530    0.05511 =
         0.04070    0.00000    0.05925    0.00000
AFIX   3
H2WA  2    0.175100    0.452913    0.714360    10.50000   -1.50000
H2WB  2    0.315460    0.460183    0.761170    10.50000   -1.50000
AFIX   0

O3W   7   -0.329713    0.444267    0.070470    11.00000    0.07401    0.07576 =
         0.03933    0.00522    0.02106    0.01646
AFIX   3
H3WA  2   -0.314283    0.416127    0.114560    11.00000   -1.50000
H3WB  2   -0.365733    0.466637    0.101550    11.00000   -1.50000
AFIX   0

O4W   7   -0.013056    0.437473    0.685479    11.00000    0.20907    0.06719 =
         0.04143    0.00702    0.03145    0.05713
AFIX   3
H4WA  2   -0.058836    0.441653    0.601959    11.00000   -1.50000
H4WB  2    0.009574    0.405613    0.702569    11.00000   -1.50000
AFIX   0

O5W   7    0.250000    0.235865    0.250000    10.50000    0.03889    0.04956 =
         0.03695    0.00000    0.01728    0.00000
HKLF 4




REM  gdiiicf3_0m_a.res in P2/n
REM R1 =  0.1000 for    3806 Fo > 4sig(Fo)  and  0.1450 for all    5522 data
REM    687 parameters refined using   1729 restraints

END

WGHT      0.1612     28.4500

REM Instructions for potential hydrogen bonds
EQIV $4 x+1, y, z
HTAB N3A Cl2_$4
HTAB N3B Cl2
HTAB N4A Cl2
HTAB N4B Cl2_$4
EQIV $5 -x+1, -y+1, -z+1
HTAB C1A O1W_$5
HTAB C1A O3W
HTAB C1B Cl1
HTAB C1B O3W
HTAB C2A Cl1
HTAB C2B O1W_$5
HTAB C3A O1W_$5
EQIV $3 -x+1/2, y, -z+3/2
HTAB C3B Cl2_$3
HTAB C4A Cl2_$3
HTAB C4B O1W_$5
HTAB C5A Cl1_$4
HTAB C5B Cl2_$3
HTAB C7A Cl2_$3
HTAB C7B Cl1
HTAB C9B N3B_$3
HTAB C9B Cl2_$3
HTAB C16A Cl2_$3
EQIV $2 -x+3/2, y, -z+3/2
HTAB C16A N3A_$2
HTAB O1W O4W_$3
HTAB O2W O4W
HTAB O2W O4W_$3
HTAB O3W Cl1
EQIV $6 -x, -y+1, -z+1
HTAB O3W O2W_$6
EQIV $7 -x-1/2, y, -z+1/2
HTAB O4W O3W_$7
HTAB O4W Cl2

REM Highest difference peak  2.490,  deepest hole -1.356,  1-sigma level  0.218
Q1    1   0.1556  0.3341  0.2448  11.00000  0.05    2.49
Q2    1  -0.1821  0.0728  0.2650  11.00000  0.05    2.27
Q3    1   0.2500  0.2954  0.2500  10.50000  0.05    1.58
Q4    1   0.0361  0.0610  0.2126  11.00000  0.05    1.57
Q5    1   0.5062  0.0499  0.2618  11.00000  0.05    1.56
Q6    1   0.2500  0.3748  0.2500  10.50000  0.05    1.52
Q7    1   0.2267  0.0194  0.5362  11.00000  0.05    1.15
Q8    1   0.1193  0.0082  0.5279  11.00000  0.05    1.05
Q9    1   0.7190  0.0442  0.7331  11.00000  0.05    1.03
Q10   1  -0.1640  0.0722  0.1874  11.00000  0.05    1.03
Q11   1   0.3974  0.0617  0.5557  11.00000  0.05    1.00
Q12   1   0.4423  0.0674  0.6474  11.00000  0.05    0.93
Q13   1   0.5851  0.0401  0.1407  11.00000  0.05    0.92
Q14   1   0.6471  0.1148  0.3868  11.00000  0.05    0.80
Q15   1   0.0876  0.3292  0.7249  11.00000  0.05    0.78
Q16   1   0.1882  0.0792  0.2769  11.00000  0.05    0.78
Q17   1   0.2500  0.2607  0.2500  10.50000  0.05    0.78
Q18   1   0.5319  0.1088  0.5163  11.00000  0.05    0.77
Q19   1  -0.1509  0.3423  0.2665  11.00000  0.05    0.74
Q20   1   0.6774 -0.0034  0.7511  11.00000  0.05    0.70
Q21   1   0.2828  0.0474  0.7106  11.00000  0.05    0.69
Q22   1   0.7500  0.3222  0.7500  10.50000  0.05    0.67
Q23   1   0.5798  0.3931  0.4407  11.00000  0.05    0.62
Q24   1   0.0789  0.0302  0.2805  11.00000  0.05    0.62
Q25   1   0.5976  0.0211  0.5469  11.00000  0.05    0.60
Q26   1   0.1016  0.3387  0.4987  11.00000  0.05    0.60
Q27   1  -0.0247  0.2878  0.2389  11.00000  0.05    0.60
Q28   1  -0.1013  0.3021  0.7107  11.00000  0.05    0.60
Q29   1   0.6433  0.1627  0.3468  11.00000  0.05    0.60
Q30   1   0.5440  0.2596  0.5042  11.00000  0.05    0.59
;
_shelx_res_checksum              76437
_shelx_hkl_file                  
;
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  -1   0   0 234.796 22.7053   4
  -1   0   0 215.992 24.0840   7
  -2   0   0 213.627 34.8038   7
   2   0   0 133.547 41.1512   4
   2   0   0 185.014 38.5383   6
   2   0   0 216.151 34.5759   7
  -2   0   0 314.211 42.3305   6
  -2   0   0 175.636 40.0941   4
  -3   0   0 553.150 57.1987   7
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   3   0   0 544.285 65.1523   4
  -4   0   0 4871.83 330.388   6
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  -5   0   0 130.096 42.5326   7
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  -6   0   0 647.779 85.0851   7
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  -7   0   0 121.561 57.8283   6
  -7   0   0 43.3565 55.1705   7
  -8   0   0 266.025 75.2333   2
  -8   0   0 255.536 79.7215   7
  -8   0   0 210.302 82.7012   6
  -9   0   0 52.1767 65.7572   7
 -10   0   0 260.564 97.3401   7
 -11   0   0 99.3253 91.9775   7
   0  -1   0 29.2417 6.51587   7
   0   1   0 67.6794 7.63028   8
   1  -1   0 1890.52 143.683   8
   1  -1   0 2236.73 145.560   7
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   4  -1   0 892.456 91.6443   4
  -4   1   0 1015.44 86.6615   1
  -4   1   0 949.867 91.5513   4
  -4   1   0 857.753 84.8709   8
  -4   1   0 857.803 86.6108   6
  -4   1   0 852.590 82.8617   1
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  -4   1   0 961.469 84.1784   7
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  -5   1   0 556.399 70.7990   7
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  -6  -1   0 328.122 64.4326   6
  -6  -1   0 234.601 58.8833   7
  -6   1   0 172.819 63.7502   6
  -6   1   0 223.390 65.8060   4
  -6   1   0 366.006 68.1874   7
  -6   1   0 162.795 57.1735   7
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  -7   1   0 567.882 81.4404   1
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  -7   1   0 298.029 83.4699   6
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  -8   1   0 115.970 68.7723   6
  -8   1   0 75.3175 58.8040   2
  -9  -1   0 5.99585 65.9762   7
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  -9   1   0 163.614 79.2554   7
  -9   1   0 96.9028 66.1702   2
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 -11  -1   0 53.3764 93.7539   7
 -11   1   0 95.9762 98.0574   7
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   3  -2   0 210.385 46.0434   1
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  -9   2   0 103.055 73.6307   2
 -10  -2   0 133.837 90.3900   7
 -10   2   0 -28.194 81.2839   7
 -11  -2   0 -49.383 76.3071   7
 -11   2   0 180.592 124.548   3
 -11   2   0 -8.4937 92.2594   7
   0  -3   0 8326.13 563.121   6
   0  -3   0 8279.82 563.035   7
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   0  -3   0 8430.45 562.022   8
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   0  -3   0 8269.78 562.347   2
   0  -3   0 8160.97 561.879   2
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   0  -3   0 8330.06 564.761   4
   0   3   0 7849.25 562.731   7
   0   3   0 8478.69 563.318   6
   0   3   0 8704.88 562.303   2
   0   3   0 8600.82 563.036   7
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   0   3   0 8606.84 562.026   8
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   1  -3   0 423.853 46.3358   2
   1  -3   0 461.761 45.2213   7
   1  -3   0 402.185 43.3677   1
   1  -3   0 444.862 47.6022   6
   1  -3   0 461.086 43.8548   8
   1  -3   0 480.795 45.7355   3
   1  -3   0 410.240 43.4391   8
   1  -3   0 443.618 48.0197   7
   1  -3   0 520.022 46.1346   1
   1  -3   0 435.938 50.9994   4
  -1   3   0 419.229 44.4548   2
  -1   3   0 438.475 49.8959   2
  -1   3   0 441.246 44.3099   7
  -1   3   0 450.031 44.9009   1
  -1   3   0 363.794 47.0274   3
  -1   3   0 453.201 44.8481   8
  -1   3   0 419.952 46.4212   7
  -1   3   0 496.702 50.2009   4
  -1   3   0 395.248 45.9657   6
  -1   3   0 497.215 43.8831   8
  -1   3   0 432.678 44.8228   1
   2  -3   0 254.522 40.5802   2
   2  -3   0 332.098 48.0817   1
  -2  -3   0 238.639 41.6687   5
   2  -3   0 264.386 46.7815   6
   2  -3   0 247.673 43.1092   1
   2  -3   0 307.335 49.4196   7
   2  -3   0 215.663 45.4578   8
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   3  -1  -2 227.058 33.5196   7
   3  -1  -2 176.856 46.3096   3
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   3   1  -2 171.364 53.6140   5
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   0   1   2 1321.48 112.100   7
   0   1   2 1228.62 103.746   1
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   0   1  -2 1277.40 105.977   1
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   1   1   2 499.539 67.7607   8
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   1   1   2 553.536 69.2314   2
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   2   1   2 508.369 67.0987   7
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   3  -1   2 1679.61 140.176   8
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   3   1   2 1703.47 140.200   6
   3   1   2 1854.53 141.868   1
   3   1   2 1677.99 142.236   6
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   4   1   2 866.874 102.926   7
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   5   1   2 82.9292 48.9214   7
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   5   1   2 -19.500 50.4267   4
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   6   1   2 365.479 87.3413   4
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   7   1   2 405.625 94.2705   4
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  -6   2   2 154.253 76.9346   3
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   4  -2  -2 642.923 70.1532   6
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   3  -2  -2 153.846 49.8597   3
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   3   2  -2 205.039 59.5836   5
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   2  -2  -2 806.900 66.6872   2
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   2  -2  -2 692.004 68.5860   1
   2  -2  -2 667.567 67.3305   7
   2  -2  -2 767.617 73.2363   6
   2  -2  -2 833.082 79.4714   3
   2   2  -2 554.216 69.1645   3
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   1   2   2 241.301 48.2631   2
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   3   2   2 1717.06 147.969   7
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   3   2   2 1901.45 151.131   1
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   4  -3  -2 1640.76 131.986   7
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   1   0   4 133.397 55.6375   6
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   2   0   4 3825.32 294.804   7
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   2   0   4 3161.04 280.276   2
   2   0   4 3861.69 289.723   1
   2   0   4 4441.93 289.727   8
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   2   0   4 4034.24 292.949   6
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   3   0   4 67.0242 73.0935   7
   3   0   4 26.8541 63.9174   1
   3   0   4 57.4554 59.5032   2
   4   0   4 1965.09 173.905   1
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   4   0   4 1818.89 170.547   8
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   4   0   4 1970.87 175.415   6
   4   0   4 2264.52 183.875   7
   5   0   4 102.872 69.3765   6
   5   0   4 128.765 81.3420   8
   5   0   4 -51.852 72.4532   7
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   6   0   4 545.234 116.048   6
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   6   0   4 757.501 121.310   8
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   7   0   4 168.742 101.910   6
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  -9   1   4 193.990 72.5454   7
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  -8   1   4 485.997 74.4495   7
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  -7  -1   4 50.1045 37.4309   7
  -7  -1   4 183.832 52.2750   7
  -7   1   4 188.026 85.2268   3
  -7   1   4 89.1316 54.2009   7
  -7   1   4 166.439 55.5310   6
  -7   1   4 32.2672 45.8134   7
  -6  -1   4 135.085 46.7883   7
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  -6   1   4 399.887 62.4461   7
  -6   1   4 449.170 64.2998   7
  -6   1   4 220.081 55.5500   6
  -6   1   4 394.564 94.3844   3
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  -5   1   4 314.579 63.6150   7
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  -5   1   4 321.769 81.9531   3
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   4  -1  -4 927.891 92.1303   6
   4  -1  -4 795.830 88.5218   7
   4  -1  -4 856.194 104.020   3
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   4  -1  -4 942.422 93.7330   6
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   4   1  -4 1157.46 107.650   3
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   3   1  -4 176.677 58.5832   3
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   3   1  -4 306.916 51.9922   8
   3   1  -4 300.517 56.5316   6
   3   1  -4 260.429 58.5696   6
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   3   1  -4 302.943 55.8585   1
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  -3   1   4 324.589 52.1032   8
  -3   1   4 300.471 52.7124   8
  -3   1   4 428.835 56.9331   1
  -3   1   4 279.760 57.8999   7
   3   1  -4 176.460 66.9826   5
   2  -1  -4 563.438 75.9013   6
   2  -1  -4 596.806 77.3791   8
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   2  -1  -4 552.772 76.3229   1
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   2   1  -4 589.103 83.7853   6
   2   1  -4 669.147 85.5967   5
   2   1  -4 492.358 72.7953   8
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   1  -1  -4 1891.10 152.944   8
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   1  -1  -4 2138.27 162.005   7
   1  -1  -4 2071.14 157.633   1
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   1   1  -4 1985.19 158.141   5
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   1   1  -4 1968.18 156.074   1
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   1   1  -4 1859.28 158.388   6
   1   1  -4 1735.16 159.548   7
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   1   1  -4 1933.70 151.490   8
   0  -1   4 780.567 101.749   7
   0  -1   4 800.580 93.8713   2
   0  -1  -4 705.411 85.3508   5
   0  -1  -4 701.864 96.1438   6
   0  -1  -4 754.564 98.7075   7
   0  -1  -4 822.288 88.4819   2
   0  -1  -4 907.288 93.3985   1
   0  -1   4 615.655 96.0439   6
   0  -1  -4 940.499 91.8610   8
   0  -1   4 576.766 88.9991   8
   0  -1   4 811.112 95.2214   1
   0   1   4 833.900 95.7508   1
   0   1  -4 733.739 91.5270   8
   0   1  -4 960.075 94.2417   1
   0   1   4 854.113 94.6975   8
   0   1   4 901.073 96.2465   2
   0   1  -4 782.548 88.6913   2
   0   1  -4 886.267 96.7211   6
   0   1  -4 826.244 87.9838   5
   0   1   4 854.161 98.0966   6
   0   1   4 877.668 104.353   7
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   1  -1   4 283.693 72.0916   1
   1  -1   4 173.671 71.7198   7
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   1  -1   4 177.487 69.5828   6
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   1  -1   4 171.675 64.5577   8
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   1  -1   4 42.0078 55.1116   2
  -1  -1  -4 253.874 66.4320   1
   1   1   4 302.396 77.2559   7
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   1   1   4 246.343 66.5116   8
   1   1   4 259.969 69.3194   1
  -1   1  -4 121.372 46.4582   5
  -1   1  -4 103.399 62.0440   1
   1   1   4 137.193 62.4304   6
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   1   1   4 241.772 65.4204   2
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   2  -1   4 645.336 99.5656   1
   2  -1   4 694.330 112.423   7
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   2   1   4 810.230 99.2588   1
   2   1   4 587.851 90.3098   2
   2   1   4 624.133 93.5965   6
   2   1   4 691.145 95.2154   8
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   2   1   4 672.284 102.859   7
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   3  -1   4 1273.69 126.488   2
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   3  -1   4 1046.49 136.166   7
   3  -1   4 1021.07 125.768   6
   3  -1   4 1226.77 131.262   1
   3  -1   4 1424.95 132.962   8
   3   1   4 1337.10 129.262   6
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   3   1   4 1171.46 123.315   2
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   3   1   4 1299.49 131.209   1
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   3   1   4 1255.53 137.536   7
   3   1   4 1081.66 126.700   8
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   4  -1   4 234.068 84.9547   8
   4  -1   4 319.008 90.7130   1
   4  -1   4 198.905 79.2942   6
   4  -1   4 279.411 89.4883   7
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   4   1   4 359.257 89.2485   1
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   4   1   4 169.746 71.7454   6
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   4   1   4 304.484 85.1146   8
   4   1   4 486.049 101.169   7
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   5   1   4 -35.598 74.5491   8
   5   1   4 68.2176 82.7859   4
   5   1   4 102.714 74.7182   7
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   5   1   4 -34.148 64.1044   6
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   5   1   4 67.2886 78.4164   1
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   6  -1   4 337.500 103.841   1
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   6  -1   4 389.064 104.699   8
   6  -1   4 333.769 105.022   6
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   6   1   4 370.894 98.1004   6
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  -6   1  -4 514.951 116.419   6
   6   1   4 357.977 96.9397   1
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   6   1   4 194.492 88.9592   8
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   7  -1   4 579.486 135.282   6
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   7   1   4 607.156 130.318   6
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  -7   1  -4 755.592 131.626   8
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   8  -1   4 112.463 103.139   6
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 -12   2   4 189.438 117.119   4
 -12   2   4 -81.062 129.566   3
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 -11  -2   4 33.3097 70.9654   7
 -11  -2   4 155.200 126.057   3
 -11  -2   4 79.1618 87.8674   4
 -11   2   4 -157.14 108.106   3
 -11   2   4 154.350 94.5267   7
 -11   2   4 98.4313 93.0374   4
 -10  -2   4 54.4149 77.9559   4
 -10  -2   4 80.6858 63.8554   7
 -10  -2   4 165.789 119.272   3
 -10   2   4 259.427 106.569   4
 -10   2   4 181.165 77.3146   7
 -10   2   4 168.713 119.835   3
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  -9   2   4 108.908 74.0303   7
  -9   2   4 161.254 110.575   3
  -9   2   4 123.751 68.2693   6
  -8  -2   4 253.016 54.6185   7
  -8  -2   4 353.992 109.360   3
  -8   2   4 152.962 66.2537   6
  -8   2   4 287.491 76.4100   7
  -8   2   4 271.545 61.7843   7
  -8   2   4 158.948 90.0850   3
  -7  -2   4 73.1974 74.6916   3
  -7   2   4 71.8571 73.0805   3
  -7   2   4 45.2898 41.8543   7
  -7   2   4 80.3470 54.4763   7
  -7   2   4 15.7313 54.2020   6
  -6  -2   4 40.1061 66.9016   3
  -6  -2   4 110.779 38.0014   7
  -6   2   4 78.0449 50.2974   6
  -6   2   4 95.6069 47.6254   7
  -6   2   4 127.249 71.1142   3
  -6   2   4 35.2812 39.1333   7
  -6   2   4 62.6199 43.5244   1
  -5  -2   4 1417.51 113.808   7
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   5  -2  -4 1366.96 119.395   7
   5  -2  -4 1380.20 122.832   6
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   5  -2  -4 1538.48 128.744   6
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  -5   2   4 1602.01 126.291   6
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   5   2  -4 1321.37 146.064   5
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   4  -2  -4 1025.98 105.508   3
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   4  -2  -4 976.232 95.9888   6
   4  -2  -4 792.701 90.1343   7
   4  -2  -4 741.245 85.0628   1
   4  -2  -4 718.270 82.3515   8
   4  -2  -4 882.987 88.7956   6
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  -4   2   4 801.776 87.9955   7
  -4   2   4 882.800 88.1991   6
   4   2  -4 933.313 99.0139   3
   4   2  -4 810.061 110.355   5
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  -4   2   4 845.199 84.4779   1
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   1   4   7 83.6802 91.3858   1
   1   4   7 263.058 93.5392   8
   1   4   7 190.504 93.6235   6
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   1   4   7 183.835 100.587   7
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   1   4   7 194.961 78.7936   2
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   2   4   7 719.326 135.419   8
   2   4   7 499.344 121.125   1
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   3  -4   7 126.902 98.2983   1
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   3   4   7 64.7682 102.850   7
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   3   4   7 -95.158 73.2745   6
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   4  -4   7 638.135 143.919   8
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   4   4   7 746.477 143.637   6
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   4   4   7 420.829 130.466   1
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   5   4   7 135.323 101.761   1
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   6  -4   7 14.4584 105.749   1
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   4   4  -8 116.253 76.3451   1
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   3  -4  -8 357.603 117.017   7
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   3  -4  -8 241.184 84.5983   8
   3  -4  -8 580.913 110.471   1
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   3   4  -8 402.684 100.594   1
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   2  -4  -8 73.5202 79.4510   8
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   5   2 -12 206.108 100.130   8
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   6  -9 -13 -96.903 105.731   6
  -6  -9  13 129.054 140.368   6
  -6  -9  13 -26.275 92.5038   8
   6  -9 -13 60.0594 113.280   1
  -6  -9  13 12.6482 110.587   1
  -6  -9  13 121.540 114.909   7
   6   9 -13 85.5140 134.925   5
  -6   9  13 141.710 127.487   6
   6   9 -13 98.2414 113.495   6
  -6   9  13 -165.16 131.557   8
  -6   9  13 -116.88 108.381   7
  -6   9  13 -133.30 81.1995   1
  -5  -9  13 -149.32 123.980   6
  -5  -9  13 209.473 133.053   7
  -5  -9  13 110.502 119.921   1
  -5  -9  13 -19.247 130.687   8
  -5  -9  13 -210.37 110.518   2
   5  -9 -13 -8.3871 106.186   1
   5  -9 -13 11.0510 144.354   8
   5  -9 -13 170.664 135.439   6
  -5   9  13 19.9358 134.947   7
  -5   9  13 47.0124 109.283   1
   5   9 -13 217.325 113.777   6
  -5   9  13 45.0411 149.796   8
   5   9 -13 251.489 158.997   5
  -5   9  13 3.21096 121.539   6
  -4  -9  13 119.493 126.285   7
  -4  -9  13 -158.16 114.612   2
  -4  -9  13 236.752 149.142   8
   4  -9 -13 112.299 120.676   1
   4  -9 -13 -5.8870 119.968   6
   4  -9 -13 -109.61 144.796   7
   4  -9 -13 -109.59 144.263   8
  -4  -9  13 115.837 129.380   1
  -4  -9  13 134.832 143.975   6
  -4   9  13 -127.54 126.161   7
  -4   9  13 96.6591 131.419   6
   4   9 -13 -20.424 139.371   1
   4   9 -13 129.308 145.508   5
  -4   9  13 41.9343 114.978   1
   4   9 -13 -54.354 104.600   6
  -4   9  13 -117.65 128.407   8
   3  -9 -13 -45.831 142.673   7
  -3  -9  13 127.166 141.480   6
   3  -9 -13 376.001 130.605   1
  -3  -9  13 185.649 149.445   7
  -3  -9  13 277.109 153.016   1
   3  -9 -13 -96.090 152.422   8
  -3  -9  13 -78.767 144.641   8
  -3   9  13 171.624 144.958   7
   3   9 -13 -11.427 106.147   1
   3   9 -13 64.5833 128.777   5
  -3   9  13 184.365 154.661   8
  -3   9  13 296.895 154.350   1
  -3   9  13 141.294 133.854   6
  -7 -10  13 93.1728 123.798   7
  -7 -10  13 194.647 127.992   2
  -7 -10  13 129.309 105.989   8
   7 -10 -13 176.051 118.841   1
   7 -10 -13 -22.167 105.691   6
  -7 -10  13 -37.611 97.5822   1
  -7  10  13 103.676 132.883   7
   7  10 -13 -46.517 117.394   5
  -7  10  13 68.7401 97.6276   1
  -7  10  13 170.498 133.558   6
  -7  10  13 -42.595 113.077   1
  -7  10  13 326.959 154.294   8
   7  10 -13 -22.535 100.538   6
  -7  10  13 -4.6096 122.948   8
  -6 -10  13 259.358 132.570   1
   6 -10 -13 264.934 126.955   1
  -6 -10  13 1.26719 114.581   7
  -6 -10  13 129.741 122.457   8
  -6 -10  13 -61.803 107.955   2
   6 -10 -13 381.468 164.060   8
  -6 -10  13 349.908 155.808   6
   6 -10 -13 311.773 135.188   6
  -6  10  13 68.3159 119.424   1
  -6  10  13 -3.1758 136.978   8
  -6  10  13 324.892 158.839   8
   6  10 -13 218.555 113.876   6
   6  10 -13 40.8708 135.095   5
  -6  10  13 95.7338 131.311   7
  -6  10  13 8.43908 115.176   6
   5 -10 -13 -16.046 112.221   1
  -5 -10  13 291.025 139.450   6
  -5 -10  13 34.8650 138.464   8
   5 -10 -13 -63.028 115.820   6
  -5 -10  13 16.1781 113.870   7
  -5 -10  13 140.864 133.800   1
  -5 -10  13 58.7514 122.479   2
   5 -10 -13 271.641 169.137   8
  -5  10  13 134.685 145.531   7
   5  10 -13 46.4948 108.262   6
  -5  10  13 95.5785 114.011   1
   5  10 -13 -120.27 128.779   5
  -5  10  13 102.084 129.121   6
  -5  10  13 90.0913 173.641   8
  -4 -10  13 244.067 146.439   2
   4 -10 -13 416.613 171.474   6
  -4 -10  13 217.289 144.749   7
   4 -10 -13 356.452 186.918   7
   4 -10 -13 358.666 185.133   8
  -4 -10  13 356.234 156.655   6
   4 -10 -13 119.862 123.492   1
  -4 -10  13 304.399 158.647   8
  -4 -10  13 380.982 158.293   1
   4  10 -13 342.580 140.191   6
  -4  10  13 21.8137 138.481   7
   4  10 -13 165.279 144.048   5
  -4  10  13 -193.38 131.308   8
  -4  10  13 187.755 123.151   1
  -4  10  13 266.730 150.608   6
  -7 -11  13 395.678 149.676   1
   7 -11 -13 121.391 115.165   1
  -7 -11  13 283.262 134.265   2
  -7  11  13 352.061 142.690   1
  -7  11  13 277.444 136.144   7
  -6 -11  13 128.380 129.840   8
  -6 -11  13 31.8514 128.103   2
  -6 -11  13 99.8540 131.524   6
  -6 -11  13 73.6224 113.663   7
  -6 -11  13 255.592 143.515   1
   6 -11 -13 223.679 128.349   6
   6 -11 -13 259.510 162.227   8
   6 -11 -13 560.939 153.817   1
  -6  11  13 113.566 132.927   7
  -6  11  13 510.380 178.371   8
  -6  11  13 251.322 140.112   8
  -6  11  13 503.363 177.017   6
  -6  11  13 10.5545 108.662   1
  -6  11  13 90.4054 123.773   1
   6  11 -13 40.9322 148.645   5
   6  11 -13 391.660 126.704   6
   5 -11 -13 61.3684 162.479   8
  -5 -11  13 172.282 143.424   6
  -5 -11  13 -135.61 101.713   7
  -5 -11  13 173.392 147.120   8
  -5 -11  13 -41.034 121.355   2
   5 -11 -13 -101.66 103.295   6
  -5 -11  13 -5.2797 115.854   1
   5 -11 -13 64.2979 108.645   1
  -5  11  13 301.000 152.196   8
  -5  11  13 137.326 161.770   8
  -5  11  13 -202.15 106.760   6
  -5  11  13 -13.292 103.365   1
   5  11 -13 127.609 130.829   5
   5  11 -13 -80.915 100.518   6
  -5  11  13 26.4010 137.631   7
   4 -11 -13 139.655 163.754   8
   4 -11 -13 178.938 122.710   1
   0   0   0    0.00    0.00   0

 _exptl_absorpt_process_details
)
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
)
 _exptl_absorpt_correction_type   multi-scan
 _exptl_absorpt_correction_T_max  0.2590
 _exptl_absorpt_correction_T_min  0.1922
 _exptl_special_details
)
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71059   10.870   26.290   11.599   89.986  117.271   90.037
)
;
_shelx_hkl_checksum              79167
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.910(3)
2 0.090(3)
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_amali_gdiiime_2
_database_code_depnum_ccdc_archive 'CCDC 1991783'
loop_
_audit_author_name
_audit_author_address
'Cassandra Ward'
;Wayne State University
United States of America
;
_audit_update_record             
;
2020-03-20 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_amali_gdiiime_2     
;
PROBLEM: D-H Without Acceptor       O3W      --H3WA     .     Please Check 
RESPONSE: This alert is about the hydrogen atom on the water molecule 
coordinating with the metal center. The location of the hydrogen atoms 
of the water molecules could not be determined using difference Fourier
 maps, so the water hydrogens were constrained with idealized geometry. 
There could be H-bonding with the disorder iodide anion (I1) or there may 
be sterical reasons in the ligand that may preclude the H-bond to form.
;
# end Validation Reply Form
_audit_creation_date             2020-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H66 Gd N8 O5, 2.95(I), H2 I0.05 O, H2 O'
_chemical_formula_sum            'C48 H70 Gd I3 N8 O7'
_chemical_formula_weight         1409.07
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   15.2967(7)
_cell_length_b                   11.2692(5)
_cell_length_c                   15.7712(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.312(2)
_cell_angle_gamma                90
_cell_volume                     2718.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.616
_shelx_estimated_absorpt_T_min   0.512
_exptl_absorpt_coefficient_mu    2.977
_exptl_absorpt_correction_T_max  0.2098
_exptl_absorpt_correction_T_min  0.1743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0618 before and 0.0556 after correction. The Ratio of minimum to maximum transmission is 0.8308. The \l/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1386
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            60168
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.785
_diffrn_reflns_theta_min         1.860
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.879
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                11420
_reflns_number_total             13946
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2\s(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.011
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 
;
 Flack x determined using 4449 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         13946
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[\s^2^(Fo^2^)+(0.0265P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0729
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H2WA-H2WB = H1WB_$1-H1WA_$1 = H3WB_$1-H3WA_$1
 1.34 with sigma of 0.02
 O3W-H3WA = O3W-H3WB = O2W_$2-H2WB_$2 = O2W_$2-H2WA_$2 = O1W-H1WA = O1W-H1WB
 0.84 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(I1) = Uanis(I1')
Uanis(I2) = Uanis(I2')
Uanis(I3) = Uanis(I3')
4. Others
 Sof(I1')=1-FVAR(1)
 Sof(I1)=FVAR(1)
 Sof(I2')=1-FVAR(2)
 Sof(I2)=FVAR(2)
 Sof(I3')=1-FVAR(3)
 Sof(I3)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C10(H10A,H10B), C12(H12A,H12B), C14(H14A,H14B),
 C16(H16A,H16B), C17(H17A,H17B), C25(H25A,H25B), C33(H33A,H33B), C41(H41A,H41B)
5.b Aromatic/amide H refined with riding coordinates:
 N5(H5), N6(H6), N7(H7), N8(H8), C19(H19), C20(H20), C22(H22), C23(H23),
 C27(H27), C28(H28), C30(H30), C31(H31), C35(H35), C36(H36), C38(H38), C39(H39),
  C43(H43), C44(H44), C46(H46), C47(H47)
5.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C32(H32A,H32B,H32C), C40(H40A,H40B,H40C), C48(H48A,H48B,
 H48C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.24130(2) 0.60008(4) 0.23727(2) 0.01519(8) Uani 1 1 d . . . . .
O1 O 0.2784(3) 0.5110(4) 0.3672(3) 0.0223(12) Uani 1 1 d . . . . .
O2 O 0.0951(3) 0.5638(4) 0.2780(3) 0.0243(12) Uani 1 1 d . . . . .
O3 O 0.1883(3) 0.5611(4) 0.0987(3) 0.0206(11) Uani 1 1 d . . . . .
O4 O 0.3686(3) 0.5026(4) 0.1930(3) 0.0195(11) Uani 1 1 d . . . . .
N1 N 0.2136(4) 0.7376(6) 0.3701(4) 0.0233(14) Uani 1 1 d . . . . .
N2 N 0.1333(4) 0.7761(5) 0.1998(4) 0.0215(14) Uani 1 1 d . . . . .
N3 N 0.3069(4) 0.7418(5) 0.1199(4) 0.0196(14) Uani 1 1 d . . . . .
N4 N 0.3869(4) 0.7056(5) 0.2900(4) 0.0199(14) Uani 1 1 d . . . . .
N5 N 0.2794(4) 0.4975(6) 0.5088(4) 0.0349(18) Uani 1 1 d . . . . .
H5 H 0.262334 0.527259 0.557533 0.042 Uiso 1 1 calc R . . . .
N6 N -0.0492(3) 0.6050(7) 0.2785(4) 0.0263(14) Uani 1 1 d . . . . .
H6 H -0.091337 0.651006 0.259271 0.032 Uiso 1 1 calc R . . . .
N7 N 0.1912(4) 0.5770(6) -0.0427(4) 0.0256(16) Uani 1 1 d . . . . .
H7 H 0.215973 0.608678 -0.087587 0.031 Uiso 1 1 calc R . . . .
N8 N 0.5141(4) 0.4745(5) 0.1901(4) 0.0208(14) Uani 1 1 d . . . . .
H8 H 0.565885 0.494833 0.209739 0.025 Uiso 1 1 calc R . . . .
C1 C 0.1346(5) 0.8133(7) 0.3570(5) 0.0242(17) Uani 1 1 d . . . . .
H1A H 0.134341 0.877618 0.399775 0.029 Uiso 1 1 calc R . . . .
H1B H 0.081440 0.764663 0.365370 0.029 Uiso 1 1 calc R . . . .
C2 C 0.1326(5) 0.8672(6) 0.2689(5) 0.0241(18) Uani 1 1 d . . . . .
H2A H 0.079384 0.916508 0.262880 0.029 Uiso 1 1 calc R . . . .
H2B H 0.183910 0.919838 0.262240 0.029 Uiso 1 1 calc R . . . .
C3 C 0.1582(4) 0.8354(7) 0.1191(5) 0.0231(16) Uani 1 1 d . . . . .
H3A H 0.128368 0.913246 0.115170 0.028 Uiso 1 1 calc R . . . .
H3B H 0.138432 0.786309 0.070602 0.028 Uiso 1 1 calc R . . . .
C4 C 0.2567(5) 0.8539(6) 0.1137(5) 0.0213(16) Uani 1 1 d . . . . .
H4A H 0.270521 0.893117 0.059268 0.026 Uiso 1 1 calc R . . . .
H4B H 0.275432 0.907596 0.160066 0.026 Uiso 1 1 calc R . . . .
C5 C 0.3999(4) 0.7703(7) 0.1398(5) 0.0210(16) Uani 1 1 d . . . . .
H5A H 0.419097 0.837372 0.103899 0.025 Uiso 1 1 calc R . . . .
H5B H 0.436905 0.700847 0.126122 0.025 Uiso 1 1 calc R . . . .
C6 C 0.4128(5) 0.8027(6) 0.2322(5) 0.0203(16) Uani 1 1 d . . . . .
H6A H 0.475102 0.822333 0.242184 0.024 Uiso 1 1 calc R . . . .
H6B H 0.377774 0.874205 0.245146 0.024 Uiso 1 1 calc R . . . .
C7 C 0.3766(5) 0.7540(7) 0.3777(5) 0.0218(17) Uani 1 1 d . . . . .
H7A H 0.424577 0.810436 0.390109 0.026 Uiso 1 1 calc R . . . .
H7B H 0.380238 0.688330 0.419287 0.026 Uiso 1 1 calc R . . . .
C8 C 0.2888(5) 0.8171(7) 0.3866(5) 0.0257(17) Uani 1 1 d . . . . .
H8A H 0.284097 0.849683 0.444716 0.031 Uiso 1 1 calc R . . . .
H8B H 0.286550 0.884519 0.346404 0.031 Uiso 1 1 calc R . . . .
C9 C 0.2557(5) 0.5502(7) 0.4378(5) 0.0228(17) Uani 1 1 d . . . . .
C10 C 0.1976(5) 0.6580(7) 0.4430(5) 0.0257(18) Uani 1 1 d . . . . .
H10A H 0.135607 0.632961 0.442954 0.031 Uiso 1 1 calc R . . . .
H10B H 0.209520 0.701040 0.496507 0.031 Uiso 1 1 calc R . . . .
C11 C 0.0314(4) 0.6255(6) 0.2537(4) 0.0214(17) Uani 1 1 d . . . . .
C12 C 0.0450(5) 0.7223(6) 0.1891(5) 0.0240(18) Uani 1 1 d . . . . .
H12A H 0.039223 0.688973 0.131299 0.029 Uiso 1 1 calc R . . . .
H12B H -0.000285 0.784279 0.196105 0.029 Uiso 1 1 calc R . . . .
C13 C 0.2225(4) 0.6022(7) 0.0340(4) 0.0205(14) Uani 1 1 d . . . . .
C14 C 0.3030(5) 0.6771(7) 0.0398(5) 0.0228(17) Uani 1 1 d . . . . .
H14A H 0.355268 0.625878 0.034679 0.027 Uiso 1 1 calc R . . . .
H14B H 0.303501 0.734339 -0.007868 0.027 Uiso 1 1 calc R . . . .
C15 C 0.4439(5) 0.5271(6) 0.2207(5) 0.0183(16) Uani 1 1 d . . . . .
C16 C 0.4559(4) 0.6127(7) 0.2919(4) 0.0189(15) Uani 1 1 d . . . . .
H16A H 0.453423 0.569598 0.346531 0.023 Uiso 1 1 calc R . . . .
H16B H 0.514072 0.650495 0.287512 0.023 Uiso 1 1 calc R . . . .
C17 C 0.3342(5) 0.3893(8) 0.5084(5) 0.035(2) Uani 1 1 d . . . . .
H17A H 0.310157 0.332223 0.466665 0.042 Uiso 1 1 calc R . . . .
H17B H 0.332030 0.351513 0.565080 0.042 Uiso 1 1 calc R . . . .
C18 C 0.4278(5) 0.4160(7) 0.4867(5) 0.0238(17) Uani 1 1 d . . . . .
C19 C 0.4704(5) 0.3530(7) 0.4240(5) 0.0264(18) Uani 1 1 d . . . . .
H19 H 0.440189 0.291049 0.395420 0.032 Uiso 1 1 calc R . . . .
C20 C 0.5558(5) 0.3780(7) 0.4019(5) 0.0263(18) Uani 1 1 d . . . . .
H20 H 0.583536 0.332670 0.358915 0.032 Uiso 1 1 calc R . . . .
C21 C 0.6017(5) 0.4693(7) 0.4423(5) 0.0281(19) Uani 1 1 d . . . . .
C22 C 0.5591(6) 0.5301(7) 0.5054(5) 0.030(2) Uani 1 1 d . . . . .
H22 H 0.589251 0.591938 0.534188 0.036 Uiso 1 1 calc R . . . .
C23 C 0.4751(5) 0.5049(7) 0.5283(5) 0.0266(19) Uani 1 1 d . . . . .
H23 H 0.448650 0.548273 0.573023 0.032 Uiso 1 1 calc R . . . .
C24 C 0.6937(6) 0.4996(9) 0.4170(6) 0.047(3) Uani 1 1 d . . . . .
H24A H 0.721641 0.429393 0.392402 0.071 Uiso 1 1 calc GR . . . .
H24B H 0.726758 0.525363 0.467058 0.071 Uiso 1 1 calc GR . . . .
H24C H 0.692531 0.563634 0.374971 0.071 Uiso 1 1 calc GR . . . .
C25 C -0.0715(5) 0.5091(7) 0.3367(5) 0.0286(19) Uani 1 1 d . . . . .
H25A H -0.037648 0.437362 0.321626 0.034 Uiso 1 1 calc R . . . .
H25B H -0.134404 0.489937 0.330389 0.034 Uiso 1 1 calc R . . . .
C26 C -0.0527(5) 0.5416(8) 0.4278(5) 0.0293(19) Uani 1 1 d . . . . .
C27 C 0.0070(6) 0.4775(9) 0.4756(6) 0.041(2) Uani 1 1 d . . . . .
H27 H 0.036816 0.411809 0.451492 0.049 Uiso 1 1 calc R . . . .
C28 C 0.0229(6) 0.5106(10) 0.5595(7) 0.048(3) Uani 1 1 d . . . . .
H28 H 0.065453 0.467554 0.591037 0.057 Uiso 1 1 calc R . . . .
C29 C -0.0185(7) 0.5994(11) 0.5974(6) 0.057(3) Uani 1 1 d . . . . .
C30 C -0.0819(8) 0.6611(9) 0.5501(6) 0.057(3) Uani 1 1 d . . . . .
H30 H -0.114124 0.723062 0.576280 0.068 Uiso 1 1 calc R . . . .
C31 C -0.0983(6) 0.6331(8) 0.4657(6) 0.044(2) Uani 1 1 d . . . . .
H31 H -0.140639 0.676549 0.434150 0.053 Uiso 1 1 calc R . . . .
C32 C -0.0002(9) 0.6333(11) 0.6894(6) 0.087(5) Uani 1 1 d . . . . .
H32A H 0.033310 0.570010 0.717013 0.130 Uiso 1 1 calc GR . . . .
H32B H -0.055691 0.644570 0.719128 0.130 Uiso 1 1 calc GR . . . .
H32C H 0.033437 0.707293 0.691051 0.130 Uiso 1 1 calc GR . . . .
C33 C 0.1163(5) 0.4974(7) -0.0541(5) 0.0295(19) Uani 1 1 d . . . . .
H33A H 0.122492 0.429507 -0.014632 0.035 Uiso 1 1 calc R . . . .
H33B H 0.116916 0.465547 -0.112587 0.035 Uiso 1 1 calc R . . . .
C34 C 0.0287(5) 0.5576(7) -0.0385(5) 0.0254(18) Uani 1 1 d . . . . .
C35 C -0.0266(5) 0.5157(7) 0.0225(5) 0.0269(18) Uani 1 1 d . . . . .
H35 H -0.008684 0.452125 0.058135 0.032 Uiso 1 1 calc R . . . .
C36 C -0.1090(5) 0.5658(7) 0.0326(5) 0.031(2) Uani 1 1 d . . . . .
H36 H -0.146789 0.535680 0.075029 0.037 Uiso 1 1 calc R . . . .
C37 C -0.1370(5) 0.6590(8) -0.0182(5) 0.031(2) Uani 1 1 d . . . . .
C38 C -0.0794(5) 0.7011(8) -0.0781(6) 0.034(2) Uani 1 1 d . . . . .
H38 H -0.096772 0.765477 -0.113275 0.041 Uiso 1 1 calc R . . . .
C39 C 0.0028(5) 0.6523(8) -0.0886(5) 0.031(2) Uani 1 1 d . . . . .
H39 H 0.041314 0.683601 -0.130010 0.037 Uiso 1 1 calc R . . . .
C40 C -0.2282(5) 0.7099(9) -0.0105(6) 0.041(2) Uani 1 1 d . . . . .
H40A H -0.264810 0.655300 0.022040 0.061 Uiso 1 1 calc GR . . . .
H40B H -0.253396 0.720842 -0.067235 0.061 Uiso 1 1 calc GR . . . .
H40C H -0.225291 0.786689 0.018585 0.061 Uiso 1 1 calc GR . . . .
C41 C 0.5081(5) 0.3840(7) 0.1248(5) 0.0251(17) Uani 1 1 d . . . . .
H41A H 0.462024 0.326514 0.140605 0.030 Uiso 1 1 calc R . . . .
H41B H 0.564239 0.340428 0.122478 0.030 Uiso 1 1 calc R . . . .
C42 C 0.4877(5) 0.4325(7) 0.0380(5) 0.0239(18) Uani 1 1 d . . . . .
C43 C 0.4194(5) 0.3889(7) -0.0097(5) 0.0284(19) Uani 1 1 d . . . . .
H43 H 0.383672 0.327860 0.013059 0.034 Uiso 1 1 calc R . . . .
C44 C 0.4018(5) 0.4315(7) -0.0892(5) 0.030(2) Uani 1 1 d . . . . .
H44 H 0.354212 0.399267 -0.120484 0.036 Uiso 1 1 calc R . . . .
C45 C 0.4524(5) 0.5213(7) -0.1254(5) 0.0297(19) Uani 1 1 d . . . . .
C46 C 0.5212(5) 0.5669(7) -0.0764(5) 0.0286(19) Uani 1 1 d . . . . .
H46 H 0.556478 0.628570 -0.098979 0.034 Uiso 1 1 calc R . . . .
C47 C 0.5390(5) 0.5247(6) 0.0034(5) 0.0223(17) Uani 1 1 d . . . . .
H47 H 0.585863 0.557433 0.035518 0.027 Uiso 1 1 calc R . . . .
C48 C 0.4329(5) 0.5680(8) -0.2117(5) 0.038(2) Uani 1 1 d . . . . .
H48A H 0.395747 0.511441 -0.242305 0.057 Uiso 1 1 calc GR . . . .
H48B H 0.487676 0.579228 -0.242580 0.057 Uiso 1 1 calc GR . . . .
H48C H 0.402439 0.644248 -0.206927 0.057 Uiso 1 1 calc GR . . . .
I1 I 0.3061(2) 0.13396(11) 0.27856(15) 0.0289(4) Uani 0.818(11) 1 d . . P A 1
I2 I -0.20372(4) 0.83641(6) 0.26492(4) 0.03207(18) Uani 0.9460(13) 1 d . . P B
1
I3 I 0.22780(18) 0.82346(15) -0.18241(6) 0.0374(4) Uani 0.942(10) 1 d . . P C 1
I1' I 0.3313(7) 0.1419(6) 0.2635(5) 0.0289(4) Uani 0.182(11) 1 d . . P A 2
I2' I -0.2484(7) 0.7745(10) 0.2515(7) 0.03207(18) Uani 0.0540(13) 1 d . . P B 2
I3' I 0.256(2) 0.850(2) -0.1877(11) 0.0374(4) Uani 0.058(10) 1 d . . P C 2
O1W O 0.2334(6) 0.6200(7) 0.6552(4) 0.073(2) Uani 1 1 d D . . . .
H1WA H 0.217(9) 0.558(6) 0.683(7) 0.109 Uiso 1 1 d DR . . . .
H1WB H 0.240(9) 0.672(8) 0.694(6) 0.109 Uiso 1 1 d DR . . . .
O2W O -0.3276(4) 0.5973(7) 0.1922(5) 0.0581(18) Uani 1 1 d D . . . .
H2WA H -0.305(7) 0.664(5) 0.208(7) 0.087 Uiso 1 1 d DR . . . .
H2WB H -0.299(7) 0.548(7) 0.224(6) 0.087 Uiso 1 1 d DR . . . .
O3W O 0.2056(3) 0.3898(4) 0.2271(4) 0.0257(12) Uani 1 1 d D . . . .
H3WA H 0.161(3) 0.361(6) 0.258(5) 0.038 Uiso 1 1 d DR . . . .
H3WB H 0.244(3) 0.338(5) 0.237(5) 0.038 Uiso 1 1 d DR . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Gd1 0.01496(15) 0.01339(16) 0.01721(16) 0.00012(16) -0.00090(11) 0.00107(16)
O1 0.024(3) 0.023(3) 0.020(3) 0.002(2) 0.001(2) 0.003(2)
O2 0.021(3) 0.023(3) 0.030(3) 0.005(2) 0.002(2) 0.003(2)
O3 0.019(3) 0.020(3) 0.023(3) 0.001(2) -0.002(2) -0.001(2)
O4 0.018(3) 0.018(3) 0.022(3) -0.002(2) -0.004(2) 0.001(2)
N1 0.020(3) 0.030(4) 0.019(4) -0.001(3) -0.003(3) 0.002(3)
N2 0.016(3) 0.027(3) 0.022(4) -0.001(3) -0.002(3) 0.001(3)
N3 0.016(3) 0.020(3) 0.022(4) 0.001(3) -0.004(3) -0.001(2)
N4 0.021(3) 0.019(3) 0.020(3) -0.001(3) -0.001(3) 0.006(3)
N5 0.031(4) 0.050(5) 0.024(4) 0.005(4) 0.006(3) 0.005(4)
N6 0.012(2) 0.037(4) 0.030(3) 0.003(4) -0.003(2) 0.000(3)
N7 0.022(3) 0.036(4) 0.019(3) -0.006(3) -0.002(3) 0.000(3)
N8 0.011(3) 0.024(3) 0.027(4) -0.001(3) -0.001(3) 0.004(2)
C1 0.021(4) 0.027(4) 0.025(4) -0.007(4) 0.002(3) 0.011(3)
C2 0.020(4) 0.017(4) 0.036(5) -0.007(3) 0.002(3) 0.009(3)
C3 0.025(4) 0.020(4) 0.024(4) 0.000(4) -0.005(3) 0.004(3)
C4 0.027(4) 0.012(4) 0.025(4) 0.003(3) -0.001(3) 0.002(3)
C5 0.017(4) 0.022(4) 0.025(4) 0.000(3) 0.000(3) -0.005(3)
C6 0.018(3) 0.013(4) 0.030(4) 0.005(3) -0.006(3) -0.002(3)
C7 0.025(4) 0.025(4) 0.015(4) -0.007(3) -0.006(3) -0.001(3)
C8 0.031(4) 0.025(4) 0.021(4) -0.012(4) -0.005(3) 0.003(3)
C9 0.018(4) 0.031(4) 0.019(4) 0.004(3) -0.004(3) 0.001(3)
C10 0.027(4) 0.033(5) 0.018(4) 0.002(3) 0.002(3) 0.004(3)
C11 0.021(3) 0.020(5) 0.023(4) 0.000(3) -0.002(3) 0.001(3)
C12 0.018(4) 0.021(4) 0.033(5) 0.003(3) -0.002(3) 0.002(3)
C13 0.021(3) 0.020(4) 0.020(4) -0.006(4) 0.001(3) 0.009(4)
C14 0.022(4) 0.027(4) 0.019(4) 0.001(3) 0.000(3) 0.001(3)
C15 0.020(4) 0.013(4) 0.022(4) 0.007(3) -0.002(3) 0.004(3)
C16 0.020(3) 0.017(4) 0.020(3) -0.003(3) -0.004(3) 0.002(3)
C17 0.023(4) 0.051(6) 0.032(5) 0.021(4) 0.005(4) 0.010(4)
C18 0.029(4) 0.023(4) 0.019(4) 0.006(3) -0.001(3) 0.006(3)
C19 0.028(4) 0.028(5) 0.023(4) 0.004(4) -0.004(3) 0.000(3)
C20 0.029(4) 0.024(4) 0.025(5) 0.001(3) -0.001(3) 0.006(3)
C21 0.029(4) 0.027(4) 0.028(5) 0.006(4) -0.006(4) 0.002(4)
C22 0.042(5) 0.019(4) 0.030(5) 0.003(4) -0.013(4) -0.003(4)
C23 0.033(5) 0.027(5) 0.020(4) -0.002(3) -0.009(4) 0.008(4)
C24 0.035(5) 0.059(7) 0.047(6) 0.019(5) 0.002(5) -0.002(5)
C25 0.020(4) 0.032(5) 0.034(5) -0.005(4) 0.003(4) -0.007(3)
C26 0.020(4) 0.040(5) 0.028(5) 0.003(4) 0.000(4) -0.011(4)
C27 0.023(4) 0.052(6) 0.047(6) 0.018(5) 0.004(4) -0.002(4)
C28 0.036(6) 0.065(8) 0.041(6) 0.026(6) -0.008(5) -0.016(5)
C29 0.081(7) 0.051(6) 0.038(5) 0.016(6) -0.015(5) -0.045(7)
C30 0.087(9) 0.044(6) 0.038(6) 0.001(5) -0.006(6) -0.015(6)
C31 0.055(6) 0.040(6) 0.037(5) -0.001(4) -0.014(5) -0.009(5)
C32 0.140(12) 0.077(9) 0.044(7) 0.013(6) -0.022(7) -0.075(9)
C33 0.031(4) 0.032(5) 0.026(5) -0.011(4) -0.013(4) 0.010(4)
C34 0.019(4) 0.029(4) 0.028(5) -0.009(4) -0.008(3) -0.001(3)
C35 0.033(5) 0.027(4) 0.021(4) -0.002(4) -0.009(4) -0.003(4)
C36 0.031(4) 0.027(5) 0.033(5) -0.007(4) 0.006(4) -0.010(3)
C37 0.024(4) 0.037(5) 0.032(5) -0.010(4) 0.000(4) -0.005(4)
C38 0.032(5) 0.038(5) 0.032(5) 0.010(4) -0.006(4) 0.003(4)
C39 0.021(4) 0.046(5) 0.026(5) 0.002(4) 0.002(4) 0.002(4)
C40 0.028(5) 0.051(6) 0.044(6) -0.010(5) 0.004(4) 0.003(4)
C41 0.022(4) 0.025(4) 0.028(5) -0.007(3) 0.005(3) 0.004(3)
C42 0.018(4) 0.024(4) 0.030(5) -0.010(4) -0.003(3) 0.013(3)
C43 0.020(4) 0.033(5) 0.032(5) -0.007(4) 0.004(3) 0.001(3)
C44 0.023(4) 0.038(5) 0.029(5) -0.014(4) -0.010(4) 0.008(4)
C45 0.032(5) 0.029(5) 0.028(5) -0.003(4) 0.000(4) 0.016(4)
C46 0.038(5) 0.017(4) 0.031(5) -0.006(3) -0.002(4) 0.005(3)
C47 0.017(4) 0.021(4) 0.029(5) -0.007(3) -0.007(3) 0.001(3)
C48 0.040(5) 0.040(6) 0.033(5) -0.001(4) -0.010(4) 0.016(4)
I1 0.0341(10) 0.0151(3) 0.0373(6) -0.0004(3) -0.0086(6) 0.0010(4)
I2 0.0335(3) 0.0329(4) 0.0298(3) 0.0007(3) -0.0016(3) 0.0090(3)
I3 0.0450(8) 0.0314(5) 0.0359(4) 0.0064(3) -0.0016(4) 0.0071(6)
I1' 0.0341(10) 0.0151(3) 0.0373(6) -0.0004(3) -0.0086(6) 0.0010(4)
I2' 0.0335(3) 0.0329(4) 0.0298(3) 0.0007(3) -0.0016(3) 0.0090(3)
I3' 0.0450(8) 0.0314(5) 0.0359(4) 0.0064(3) -0.0016(4) 0.0071(6)
O1W 0.126(7) 0.062(6) 0.030(4) -0.008(4) 0.004(4) -0.016(6)
O2W 0.037(3) 0.057(4) 0.080(5) 0.006(5) -0.008(3) -0.014(4)
O3W 0.028(3) 0.012(3) 0.037(4) 0.000(2) 0.001(3) 0.001(2)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.349(5) . ?
Gd1 O2 2.367(5) . ?
Gd1 O3 2.368(5) . ?
Gd1 O4 2.345(5) . ?
Gd1 N1 2.642(6) . ?
Gd1 N2 2.646(6) . ?
Gd1 N3 2.646(6) . ?
Gd1 N4 2.655(6) . ?
Gd1 O3W 2.437(5) . ?
O1 C9 1.249(9) . ?
O2 C11 1.256(8) . ?
O3 C13 1.239(8) . ?
O4 C15 1.260(8) . ?
N1 C1 1.492(9) . ?
N1 C8 1.480(9) . ?
N1 C10 1.480(9) . ?
N2 C2 1.496(9) . ?
N2 C3 1.489(9) . ?
N2 C12 1.490(9) . ?
N3 C4 1.482(9) . ?
N3 C5 1.490(8) . ?
N3 C14 1.460(9) . ?
N4 C6 1.479(9) . ?
N4 C7 1.496(9) . ?
N4 C16 1.486(8) . ?
N5 H5 0.8800 . ?
N5 C9 1.316(10) . ?
N5 C17 1.480(10) . ?
N6 H6 0.8800 . ?
N6 C11 1.315(8) . ?
N6 C25 1.459(10) . ?
N7 H7 0.8800 . ?
N7 C13 1.330(9) . ?
N7 C33 1.465(10) . ?
N8 H8 0.8800 . ?
N8 C15 1.321(9) . ?
N8 C41 1.452(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.517(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.524(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.513(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.526(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.507(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.508(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.495(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.490(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.505(11) . ?
C18 C19 1.382(11) . ?
C18 C23 1.398(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(11) . ?
C21 C22 1.375(11) . ?
C21 C24 1.503(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.366(11) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.509(11) . ?
C26 C27 1.384(12) . ?
C26 C31 1.382(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(14) . ?
C28 H28 0.9500 . ?
C28 C29 1.328(15) . ?
C29 C30 1.405(15) . ?
C29 C32 1.524(13) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(13) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.524(10) . ?
C34 C35 1.369(11) . ?
C34 C39 1.384(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(11) . ?
C37 C38 1.380(11) . ?
C37 C40 1.513(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.383(11) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.505(11) . ?
C42 C43 1.375(11) . ?
C42 C47 1.413(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.368(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.397(12) . ?
C45 C46 1.401(11) . ?
C45 C48 1.488(11) . ?
C46 H46 0.9500 . ?
C46 C47 1.371(11) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
I2' H2WA 1.66(4) . ?
O1W H1WA 0.86(3) . ?
O1W H1WB 0.85(3) . ?
O2W H2WA 0.86(3) . ?
O2W H2WB 0.87(3) . ?
O3W H3WA 0.90(3) . ?
O3W H3WB 0.84(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 O2 85.02(17) . . ?
O1 Gd1 O3 143.68(17) . . ?
O1 Gd1 N1 66.30(18) . . ?
O1 Gd1 N2 131.50(18) . . ?
O1 Gd1 N3 141.02(18) . . ?
O1 Gd1 N4 73.75(18) . . ?
O1 Gd1 O3W 72.23(18) . . ?
O2 Gd1 O3 84.22(17) . . ?
O2 Gd1 N1 74.35(18) . . ?
O2 Gd1 N2 66.46(17) . . ?
O2 Gd1 N3 131.08(17) . . ?
O2 Gd1 N4 141.74(18) . . ?
O2 Gd1 O3W 68.79(17) . . ?
O3 Gd1 N1 141.73(18) . . ?
O3 Gd1 N2 73.93(18) . . ?
O3 Gd1 N3 66.17(17) . . ?
O3 Gd1 N4 130.89(17) . . ?
O3 Gd1 O3W 71.52(17) . . ?
O4 Gd1 O1 82.12(17) . . ?
O4 Gd1 O2 141.96(17) . . ?
O4 Gd1 O3 85.33(16) . . ?
O4 Gd1 N1 130.38(18) . . ?
O4 Gd1 N2 143.39(18) . . ?
O4 Gd1 N3 75.84(18) . . ?
O4 Gd1 N4 66.82(17) . . ?
O4 Gd1 O3W 73.21(17) . . ?
N1 Gd1 N2 68.56(19) . . ?
N1 Gd1 N3 105.28(19) . . ?
N1 Gd1 N4 68.08(18) . . ?
N2 Gd1 N3 68.29(18) . . ?
N2 Gd1 N4 104.80(18) . . ?
N3 Gd1 N4 68.14(18) . . ?
O3W Gd1 N1 125.88(19) . . ?
O3W Gd1 N2 125.11(19) . . ?
O3W Gd1 N3 128.78(18) . . ?
O3W Gd1 N4 130.06(18) . . ?
C9 O1 Gd1 124.1(5) . . ?
C11 O2 Gd1 123.7(4) . . ?
C13 O3 Gd1 123.1(4) . . ?
C15 O4 Gd1 123.5(5) . . ?
C1 N1 Gd1 111.0(4) . . ?
C8 N1 Gd1 111.5(4) . . ?
C8 N1 C1 107.9(6) . . ?
C10 N1 Gd1 106.7(4) . . ?
C10 N1 C1 108.5(6) . . ?
C10 N1 C8 111.2(6) . . ?
C2 N2 Gd1 111.0(4) . . ?
C3 N2 Gd1 111.4(4) . . ?
C3 N2 C2 108.5(6) . . ?
C3 N2 C12 108.7(6) . . ?
C12 N2 Gd1 106.5(4) . . ?
C12 N2 C2 110.5(6) . . ?
C4 N3 Gd1 111.2(4) . . ?
C4 N3 C5 108.9(5) . . ?
C5 N3 Gd1 110.4(4) . . ?
C14 N3 Gd1 106.9(4) . . ?
C14 N3 C4 110.5(6) . . ?
C14 N3 C5 109.0(6) . . ?
C6 N4 Gd1 111.4(4) . . ?
C6 N4 C7 109.3(6) . . ?
C6 N4 C16 110.0(5) . . ?
C7 N4 Gd1 111.1(4) . . ?
C16 N4 Gd1 106.5(4) . . ?
C16 N4 C7 108.5(5) . . ?
C9 N5 H5 119.2 . . ?
C9 N5 C17 121.5(7) . . ?
C17 N5 H5 119.2 . . ?
C11 N6 H6 118.7 . . ?
C11 N6 C25 122.7(7) . . ?
C25 N6 H6 118.7 . . ?
C13 N7 H7 119.4 . . ?
C13 N7 C33 121.3(7) . . ?
C33 N7 H7 119.4 . . ?
C15 N8 H8 119.1 . . ?
C15 N8 C41 121.8(6) . . ?
C41 N8 H8 119.1 . . ?
N1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
N1 C1 C2 111.5(6) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
N2 C2 C1 113.1(6) . . ?
N2 C2 H2A 109.0 . . ?
N2 C2 H2B 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N2 C3 H3A 109.3 . . ?
N2 C3 H3B 109.3 . . ?
N2 C3 C4 111.4(6) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
N3 C4 C3 113.1(6) . . ?
N3 C4 H4A 109.0 . . ?
N3 C4 H4B 109.0 . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
N3 C5 H5A 109.2 . . ?
N3 C5 H5B 109.2 . . ?
N3 C5 C6 111.9(6) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
N4 C6 C5 112.4(6) . . ?
N4 C6 H6A 109.1 . . ?
N4 C6 H6B 109.1 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
N4 C7 C8 110.6(6) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
N1 C8 C7 112.6(6) . . ?
N1 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
O1 C9 N5 121.5(7) . . ?
O1 C9 C10 119.9(7) . . ?
N5 C9 C10 118.6(7) . . ?
N1 C10 C9 110.4(6) . . ?
N1 C10 H10A 109.6 . . ?
N1 C10 H10B 109.6 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
O2 C11 N6 122.6(7) . . ?
O2 C11 C12 119.8(6) . . ?
N6 C11 C12 117.5(7) . . ?
N2 C12 C11 110.3(6) . . ?
N2 C12 H12A 109.6 . . ?
N2 C12 H12B 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
O3 C13 N7 121.2(7) . . ?
O3 C13 C14 120.8(6) . . ?
N7 C13 C14 117.9(6) . . ?
N3 C14 C13 111.4(6) . . ?
N3 C14 H14A 109.4 . . ?
N3 C14 H14B 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
O4 C15 N8 121.2(7) . . ?
O4 C15 C16 120.8(6) . . ?
N8 C15 C16 118.0(6) . . ?
N4 C16 C15 110.9(5) . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N5 C17 H17A 109.2 . . ?
N5 C17 H17B 109.2 . . ?
N5 C17 C18 112.1(7) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C19 C18 C17 120.9(7) . . ?
C19 C18 C23 117.3(7) . . ?
C23 C18 C17 121.8(7) . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.7(8) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.5(7) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C24 120.9(8) . . ?
C22 C21 C20 117.3(7) . . ?
C22 C21 C24 121.8(8) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 C21 122.6(8) . . ?
C23 C22 H22 118.7 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.6(8) . . ?
C22 C23 H23 119.7 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N6 C25 H25A 109.2 . . ?
N6 C25 H25B 109.2 . . ?
N6 C25 C26 112.0(6) . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C27 C26 C25 120.9(8) . . ?
C31 C26 C25 119.8(8) . . ?
C31 C26 C27 119.2(9) . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.2(10) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 118.4 . . ?
C29 C28 C27 123.2(10) . . ?
C29 C28 H28 118.4 . . ?
C28 C29 C30 117.6(10) . . ?
C28 C29 C32 122.2(12) . . ?
C30 C29 C32 120.2(12) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.1(11) . . ?
C31 C30 H30 119.4 . . ?
C26 C31 C30 119.6(10) . . ?
C26 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N7 C33 H33A 108.9 . . ?
N7 C33 H33B 108.9 . . ?
N7 C33 C34 113.3(6) . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C35 C34 C33 120.5(8) . . ?
C35 C34 C39 119.4(7) . . ?
C39 C34 C33 120.0(7) . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(8) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.3(8) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 C40 121.6(8) . . ?
C38 C37 C36 117.3(8) . . ?
C38 C37 C40 121.1(8) . . ?
C37 C38 H38 119.0 . . ?
C37 C38 C39 122.0(8) . . ?
C39 C38 H38 119.0 . . ?
C34 C39 H39 120.1 . . ?
C38 C39 C34 119.7(8) . . ?
C38 C39 H39 120.1 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N8 C41 H41A 108.8 . . ?
N8 C41 H41B 108.8 . . ?
N8 C41 C42 113.7(6) . . ?
H41A C41 H41B 107.7 . . ?
C42 C41 H41A 108.8 . . ?
C42 C41 H41B 108.8 . . ?
C43 C42 C41 121.4(8) . . ?
C43 C42 C47 118.3(8) . . ?
C47 C42 C41 120.3(7) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 C42 121.4(8) . . ?
C44 C43 H43 119.3 . . ?
C43 C44 H44 119.3 . . ?
C43 C44 C45 121.5(8) . . ?
C45 C44 H44 119.3 . . ?
C44 C45 C46 117.2(8) . . ?
C44 C45 C48 121.4(8) . . ?
C46 C45 C48 121.4(8) . . ?
C45 C46 H46 119.2 . . ?
C47 C46 C45 121.6(8) . . ?
C47 C46 H46 119.2 . . ?
C42 C47 H47 119.9 . . ?
C46 C47 C42 120.1(7) . . ?
C46 C47 H47 119.9 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
H1WA O1W H1WB 103(4) . . ?
H2WA O2W H2WB 101(4) . . ?
Gd1 O3W H3WA 119(5) . . ?
Gd1 O3W H3WB 121(5) . . ?
H3WA O3W H3WB 100(4) . . ?

_shelx_res_file                  
;
TITL amali_gdiiime_a.res in P2(1)
    amali_gdiiime_2.res
    created by SHELXL-2016/6 at 16:54:19 on 04-Mar-2020
REM Old TITL Amali_GdIIIMe in P2(1)
REM SHELXT solution in P2(1)
REM R1 0.091, Rweak 0.034, Alpha 0.017, Orientation as input
REM Flack x = 0.013 ( 0.006 ) from Parsons' quotients
REM Formula found by SHELXT: C49 N7 O7 I3 Gd
CELL 0.71073 15.2967 11.2692 15.7712 90 90.312 90
ZERR 2 0.0007 0.0005 0.0007 0 0.002 0
LATT -1
SYMM -X,0.5+Y,-Z
SFAC C H Gd I N O
UNIT 96 140 2 6 16 14
EQIV $1 -1+X,+Y,+Z
EQIV $2 1+X,+Y,+Z
DFIX 1.34 H2Wa H2Wb H1Wb_$1 H1Wa_$1 H3Wb_$1 H3Wa_$1
DFIX 0.84 O3W H3Wa O3W H3Wb O2W_$2 H2Wb_$2 O2W_$2 H2Wa_$2 O1W H1Wa O1W H1Wb
EADP I1 I1'
EADP I2 I2'
EADP I3 I3'

L.S. 10
PLAN  20
SIZE 0.18 0.21 0.26
TEMP -173.15
BOND $H
list 4
fmap 2
acta
OMIT -1 0 1
OMIT 1 0 0
REM <olex2.extras>
REM <HklSrc "%.\\amali_03022020_0m.hkl">
REM </olex2.extras>

WGHT    0.026500
FVAR       0.28545   0.81759   0.94600   0.94169
GD1   3    0.241300    0.600080    0.237273    11.00000    0.01496    0.01339 =
         0.01721    0.00012   -0.00090    0.00107
O1    6    0.278362    0.510989    0.367214    11.00000    0.02369    0.02272 =
         0.02049    0.00228    0.00108    0.00291
O2    6    0.095052    0.563776    0.278039    11.00000    0.02058    0.02252 =
         0.02975    0.00468    0.00176    0.00281
O3    6    0.188300    0.561051    0.098674    11.00000    0.01880    0.02008 =
         0.02290    0.00091   -0.00161   -0.00068
O4    6    0.368604    0.502643    0.192963    11.00000    0.01770    0.01823 =
         0.02245   -0.00154   -0.00399    0.00105
N1    5    0.213611    0.737637    0.370079    11.00000    0.02021    0.03040 =
         0.01939   -0.00071   -0.00269    0.00250
N2    5    0.133342    0.776148    0.199818    11.00000    0.01560    0.02668 =
         0.02216   -0.00117   -0.00218    0.00146
N3    5    0.306946    0.741779    0.119922    11.00000    0.01625    0.02011 =
         0.02229    0.00119   -0.00408   -0.00080
N4    5    0.386948    0.705646    0.289983    11.00000    0.02067    0.01877 =
         0.02033   -0.00143   -0.00056    0.00578
N5    5    0.279429    0.497466    0.508784    11.00000    0.03110    0.04996 =
         0.02367    0.00523    0.00626    0.00481
AFIX  43
H5    2    0.262334    0.527259    0.557533    11.00000   -1.20000
AFIX   0
N6    5   -0.049193    0.605010    0.278530    11.00000    0.01174    0.03725 =
         0.02976    0.00322   -0.00347   -0.00018
AFIX  43
H6    2   -0.091337    0.651006    0.259271    11.00000   -1.20000
AFIX   0
N7    5    0.191208    0.576973   -0.042737    11.00000    0.02199    0.03596 =
         0.01897   -0.00578   -0.00197   -0.00048
AFIX  43
H7    2    0.215973    0.608678   -0.087587    11.00000   -1.20000
AFIX   0
N8    5    0.514073    0.474479    0.190059    11.00000    0.01122    0.02395 =
         0.02721   -0.00128   -0.00105    0.00415
AFIX  43
H8    2    0.565885    0.494833    0.209739    11.00000   -1.20000
AFIX   0
C1    1    0.134606    0.813285    0.357030    11.00000    0.02115    0.02679 =
         0.02478   -0.00665    0.00178    0.01069
AFIX  23
H1A   2    0.134341    0.877618    0.399775    11.00000   -1.20000
H1B   2    0.081440    0.764663    0.365370    11.00000   -1.20000
AFIX   0
C2    1    0.132606    0.867165    0.268882    11.00000    0.01985    0.01669 =
         0.03566   -0.00692    0.00155    0.00855
AFIX  23
H2A   2    0.079384    0.916508    0.262880    11.00000   -1.20000
H2B   2    0.183910    0.919838    0.262240    11.00000   -1.20000
AFIX   0
C3    1    0.158182    0.835450    0.119086    11.00000    0.02497    0.02041 =
         0.02394    0.00002   -0.00526    0.00378
AFIX  23
H3A   2    0.128368    0.913246    0.115170    11.00000   -1.20000
H3B   2    0.138432    0.786309    0.070602    11.00000   -1.20000
AFIX   0
C4    1    0.256701    0.853882    0.113737    11.00000    0.02697    0.01174 =
         0.02504    0.00321   -0.00063    0.00210
AFIX  23
H4A   2    0.270521    0.893117    0.059268    11.00000   -1.20000
H4B   2    0.275432    0.907596    0.160066    11.00000   -1.20000
AFIX   0
C5    1    0.399944    0.770291    0.139823    11.00000    0.01658    0.02156 =
         0.02483    0.00008   -0.00016   -0.00473
AFIX  23
H5A   2    0.419097    0.837372    0.103899    11.00000   -1.20000
H5B   2    0.436905    0.700847    0.126122    11.00000   -1.20000
AFIX   0
C6    1    0.412817    0.802680    0.232171    11.00000    0.01778    0.01335 =
         0.02972    0.00481   -0.00569   -0.00247
AFIX  23
H6A   2    0.475102    0.822333    0.242184    11.00000   -1.20000
H6B   2    0.377774    0.874205    0.245146    11.00000   -1.20000
AFIX   0
C7    1    0.376579    0.754003    0.377725    11.00000    0.02509    0.02505 =
         0.01506   -0.00725   -0.00578   -0.00088
AFIX  23
H7A   2    0.424577    0.810436    0.390109    11.00000   -1.20000
H7B   2    0.380238    0.688330    0.419287    11.00000   -1.20000
AFIX   0
C8    1    0.288834    0.817122    0.386620    11.00000    0.03102    0.02510 =
         0.02097   -0.01164   -0.00485    0.00271
AFIX  23
H8A   2    0.284097    0.849683    0.444716    11.00000   -1.20000
H8B   2    0.286550    0.884519    0.346404    11.00000   -1.20000
AFIX   0
C9    1    0.255682    0.550170    0.437848    11.00000    0.01822    0.03133 =
         0.01883    0.00355   -0.00379    0.00129
C10   1    0.197644    0.657993    0.442951    11.00000    0.02681    0.03272 =
         0.01764    0.00230    0.00241    0.00418
AFIX  23
H10A  2    0.135607    0.632961    0.442954    11.00000   -1.20000
H10B  2    0.209520    0.701040    0.496507    11.00000   -1.20000
AFIX   0
C11   1    0.031353    0.625515    0.253719    11.00000    0.02081    0.02008 =
         0.02326   -0.00026   -0.00246    0.00073
C12   1    0.045009    0.722346    0.189125    11.00000    0.01802    0.02069 =
         0.03342    0.00266   -0.00200    0.00179
AFIX  23
H12A  2    0.039223    0.688973    0.131299    11.00000   -1.20000
H12B  2   -0.000285    0.784279    0.196105    11.00000   -1.20000
AFIX   0
C13   1    0.222489    0.602246    0.033983    11.00000    0.02085    0.02034 =
         0.02041   -0.00608    0.00054    0.00862
C14   1    0.302986    0.677116    0.039756    11.00000    0.02181    0.02726 =
         0.01947    0.00102   -0.00001    0.00066
AFIX  23
H14A  2    0.355268    0.625878    0.034679    11.00000   -1.20000
H14B  2    0.303501    0.734339   -0.007868    11.00000   -1.20000
AFIX   0
C15   1    0.443855    0.527105    0.220723    11.00000    0.01958    0.01320 =
         0.02211    0.00729   -0.00242    0.00440
C16   1    0.455856    0.612676    0.291887    11.00000    0.02002    0.01678 =
         0.01998   -0.00254   -0.00411    0.00167
AFIX  23
H16A  2    0.453423    0.569598    0.346531    11.00000   -1.20000
H16B  2    0.514072    0.650495    0.287512    11.00000   -1.20000
AFIX   0
C17   1    0.334219    0.389254    0.508447    11.00000    0.02323    0.05108 =
         0.03164    0.02069    0.00455    0.01037
AFIX  23
H17A  2    0.310157    0.332223    0.466665    11.00000   -1.20000
H17B  2    0.332030    0.351513    0.565080    11.00000   -1.20000
AFIX   0
C18   1    0.427824    0.415997    0.486669    11.00000    0.02916    0.02315 =
         0.01910    0.00557   -0.00143    0.00553
C19   1    0.470385    0.353038    0.424018    11.00000    0.02818    0.02783 =
         0.02305    0.00436   -0.00400   -0.00021
AFIX  43
H19   2    0.440189    0.291049    0.395420    11.00000   -1.20000
AFIX   0
C20   1    0.555842    0.377976    0.401884    11.00000    0.02947    0.02444 =
         0.02498    0.00114   -0.00083    0.00566
AFIX  43
H20   2    0.583536    0.332670    0.358915    11.00000   -1.20000
AFIX   0
C21   1    0.601704    0.469319    0.442275    11.00000    0.02943    0.02676 =
         0.02816    0.00610   -0.00606    0.00237
C22   1    0.559101    0.530072    0.505409    11.00000    0.04237    0.01897 =
         0.02969    0.00320   -0.01253   -0.00302
AFIX  43
H22   2    0.589251    0.591938    0.534188    11.00000   -1.20000
AFIX   0
C23   1    0.475145    0.504932    0.528341    11.00000    0.03293    0.02705 =
         0.01962   -0.00202   -0.00894    0.00831
AFIX  43
H23   2    0.448650    0.548273    0.573023    11.00000   -1.20000
AFIX   0
C24   1    0.693662    0.499559    0.416975    11.00000    0.03529    0.05919 =
         0.04737    0.01864    0.00161   -0.00170
AFIX 137
H24A  2    0.721641    0.429393    0.392402    11.00000   -1.50000
H24B  2    0.726758    0.525363    0.467058    11.00000   -1.50000
H24C  2    0.692531    0.563634    0.374971    11.00000   -1.50000
AFIX   0
C25   1   -0.071542    0.509095    0.336696    11.00000    0.01972    0.03218 =
         0.03405   -0.00455    0.00305   -0.00718
AFIX  23
H25A  2   -0.037648    0.437362    0.321626    11.00000   -1.20000
H25B  2   -0.134404    0.489937    0.330389    11.00000   -1.20000
AFIX   0
C26   1   -0.052686    0.541587    0.427814    11.00000    0.02042    0.03981 =
         0.02779    0.00307   -0.00039   -0.01083
C27   1    0.007012    0.477532    0.475570    11.00000    0.02269    0.05227 =
         0.04693    0.01783    0.00437   -0.00208
AFIX  43
H27   2    0.036816    0.411809    0.451492    11.00000   -1.20000
AFIX   0
C28   1    0.022921    0.510600    0.559496    11.00000    0.03645    0.06519 =
         0.04149    0.02551   -0.00786   -0.01583
AFIX  43
H28   2    0.065453    0.467554    0.591037    11.00000   -1.20000
AFIX   0
C29   1   -0.018521    0.599358    0.597435    11.00000    0.08108    0.05104 =
         0.03782    0.01605   -0.01544   -0.04462
C30   1   -0.081917    0.661109    0.550127    11.00000    0.08747    0.04413 =
         0.03824    0.00118   -0.00553   -0.01516
AFIX  43
H30   2   -0.114124    0.723062    0.576280    11.00000   -1.20000
AFIX   0
C31   1   -0.098320    0.633080    0.465662    11.00000    0.05504    0.04011 =
         0.03716   -0.00100   -0.01371   -0.00858
AFIX  43
H31   2   -0.140639    0.676549    0.434150    11.00000   -1.20000
AFIX   0
C32   1   -0.000235    0.633340    0.689359    11.00000    0.13974    0.07651 =
         0.04420    0.01333   -0.02203   -0.07494
AFIX 137
H32A  2    0.033310    0.570010    0.717013    11.00000   -1.50000
H32B  2   -0.055691    0.644570    0.719128    11.00000   -1.50000
H32C  2    0.033437    0.707293    0.691051    11.00000   -1.50000
AFIX   0
C33   1    0.116304    0.497361   -0.054081    11.00000    0.03064    0.03219 =
         0.02560   -0.01121   -0.01269    0.01023
AFIX  23
H33A  2    0.122492    0.429507   -0.014632    11.00000   -1.20000
H33B  2    0.116916    0.465547   -0.112587    11.00000   -1.20000
AFIX   0
C34   1    0.028654    0.557602   -0.038528    11.00000    0.01899    0.02917 =
         0.02782   -0.00887   -0.00826   -0.00108
C35   1   -0.026640    0.515693    0.022515    11.00000    0.03326    0.02669 =
         0.02074   -0.00232   -0.00888   -0.00302
AFIX  43
H35   2   -0.008684    0.452125    0.058135    11.00000   -1.20000
AFIX   0
C36   1   -0.108992    0.565839    0.032566    11.00000    0.03093    0.02745 =
         0.03334   -0.00668    0.00589   -0.00991
AFIX  43
H36   2   -0.146789    0.535680    0.075029    11.00000   -1.20000
AFIX   0
C37   1   -0.137028    0.658999   -0.018171    11.00000    0.02445    0.03679 =
         0.03164   -0.00989    0.00010   -0.00463
C38   1   -0.079439    0.701075   -0.078139    11.00000    0.03182    0.03839 =
         0.03245    0.00992   -0.00560    0.00288
AFIX  43
H38   2   -0.096772    0.765477   -0.113275    11.00000   -1.20000
AFIX   0
C39   1    0.002782    0.652269   -0.088615    11.00000    0.02115    0.04603 =
         0.02633    0.00219    0.00176    0.00248
AFIX  43
H39   2    0.041314    0.683601   -0.130010    11.00000   -1.20000
AFIX   0
C40   1   -0.228157    0.709944   -0.010522    11.00000    0.02750    0.05084 =
         0.04442   -0.01026    0.00447    0.00284
AFIX 137
H40A  2   -0.264810    0.655300    0.022040    11.00000   -1.50000
H40B  2   -0.253396    0.720842   -0.067235    11.00000   -1.50000
H40C  2   -0.225291    0.786689    0.018585    11.00000   -1.50000
AFIX   0
C41   1    0.508091    0.383971    0.124770    11.00000    0.02249    0.02457 =
         0.02824   -0.00669    0.00510    0.00425
AFIX  23
H41A  2    0.462024    0.326514    0.140605    11.00000   -1.20000
H41B  2    0.564239    0.340428    0.122478    11.00000   -1.20000
AFIX   0
C42   1    0.487678    0.432530    0.037997    11.00000    0.01777    0.02431 =
         0.02958   -0.00950   -0.00294    0.01268
C43   1    0.419404    0.388888   -0.009680    11.00000    0.02046    0.03335 =
         0.03154   -0.00710    0.00405    0.00068
AFIX  43
H43   2    0.383672    0.327860    0.013059    11.00000   -1.20000
AFIX   0
C44   1    0.401836    0.431480   -0.089166    11.00000    0.02321    0.03770 =
         0.02882   -0.01355   -0.01028    0.00758
AFIX  43
H44   2    0.354212    0.399267   -0.120484    11.00000   -1.20000
AFIX   0
C45   1    0.452357    0.521308   -0.125350    11.00000    0.03222    0.02888 =
         0.02800   -0.00276   -0.00025    0.01642
C46   1    0.521232    0.566920   -0.076378    11.00000    0.03774    0.01718 =
         0.03078   -0.00558   -0.00232    0.00504
AFIX  43
H46   2    0.556478    0.628570   -0.098979    11.00000   -1.20000
AFIX   0
C47   1    0.538989    0.524682    0.003428    11.00000    0.01692    0.02095 =
         0.02887   -0.00737   -0.00688    0.00073
AFIX  43
H47   2    0.585863    0.557433    0.035518    11.00000   -1.20000
AFIX   0
C48   1    0.432894    0.568046   -0.211658    11.00000    0.04036    0.04016 =
         0.03327   -0.00083   -0.01006    0.01626
AFIX 137
H48A  2    0.395747    0.511441   -0.242305    11.00000   -1.50000
H48B  2    0.487676    0.579228   -0.242580    11.00000   -1.50000
H48C  2    0.402439    0.644248   -0.206927    11.00000   -1.50000
AFIX   0

PART 1
I1    4    0.306099    0.133959    0.278562    21.00000    0.03411    0.01507 =
         0.03728   -0.00045   -0.00858    0.00102

I2    4   -0.203717    0.836406    0.264923    31.00000    0.03346    0.03290 =
         0.02982    0.00072   -0.00160    0.00896
I3    4    0.227801    0.823464   -0.182406    41.00000    0.04499    0.03139 =
         0.03590    0.00645   -0.00158    0.00711
PART 0
PART 2
I1'   4    0.331257    0.141903    0.263546   -21.00000    0.03411    0.01507 =
         0.03728   -0.00045   -0.00858    0.00102

I2'   4   -0.248426    0.774521    0.251507   -31.00000    0.03346    0.03290 =
         0.02982    0.00072   -0.00160    0.00896
I3'   4    0.256084    0.850235   -0.187664   -41.00000    0.04499    0.03139 =
         0.03590    0.00645   -0.00158    0.00711
PART 0
O1W   6    0.233426    0.620002    0.655181    11.00000    0.12584    0.06217 =
         0.02991   -0.00849    0.00441   -0.01596
H1WA  2    0.217284    0.558476    0.682728    11.00000   -1.50000
H1WB  2    0.239592    0.672158    0.693701    11.00000   -1.50000

O2W   6   -0.327560    0.597286    0.192194    11.00000    0.03705    0.05715 =
         0.07999    0.00567   -0.00845   -0.01389
H2WA  2   -0.304834    0.664080    0.207642    11.00000   -1.50000
H2WB  2   -0.298859    0.547612    0.223865    11.00000   -1.50000
O3W   6    0.205617    0.389763    0.227070    11.00000    0.02754    0.01243 =
         0.03702   -0.00027    0.00052    0.00134
H3WA  2    0.161315    0.360785    0.258155    11.00000   -1.50000
H3WB  2    0.243586    0.337829    0.236865    11.00000   -1.50000
HKLF 4




REM  amali_gdiiime_a.res in P2(1)
REM R1 =  0.0397 for   11420 Fo > 4sig(Fo)  and  0.0576 for all   13946 data
REM    638 parameters refined using     10 restraints

END

WGHT      0.0265      0.0000

REM Highest difference peak  1.011,  deepest hole -1.032,  1-sigma level  0.131
Q1    1   0.2314  0.7956 -0.2412  11.00000  0.05    1.01
Q2    1  -0.2825  0.7413  0.2426  11.00000  0.05    0.76
Q3    1   0.3258  0.6386  0.2473  11.00000  0.05    0.75
Q4    1   0.2231  0.6406  0.3186  11.00000  0.05    0.72
Q5    1  -0.2248  0.8050  0.2243  11.00000  0.05    0.70
Q6    1   0.2548  0.5691  0.2319  11.00000  0.05    0.69
Q7    1   0.2408  0.6176  0.2822  11.00000  0.05    0.67
Q8    1  -0.2250  0.8748  0.1765  11.00000  0.05    0.66
Q9    1   0.2784  0.6150  0.2933  11.00000  0.05    0.63
Q10   1   0.2567  0.6348  0.2269  11.00000  0.05    0.63
Q11   1  -0.2663  0.8972  0.2323  11.00000  0.05    0.62
Q12   1   0.2757  0.5470  0.1773  11.00000  0.05    0.60
Q13   1   0.3042  0.1624  0.2320  11.00000  0.05    0.60
Q14   1   0.3015  0.8357 -0.1458  11.00000  0.05    0.60
Q15   1   0.2244  0.8789 -0.1191  11.00000  0.05    0.59
Q16   1  -0.2406  0.9196  0.2956  11.00000  0.05    0.58
Q17   1   0.2801  0.0532  0.3862  11.00000  0.05    0.58
Q18   1  -0.2360  0.8572  0.3387  11.00000  0.05    0.58
Q19   1   0.2436  0.1440  0.2821  11.00000  0.05    0.57
Q20   1   0.1607  0.6048  0.2737  11.00000  0.05    0.57
;
_shelx_res_checksum              89461
_shelx_hkl_file                  
;
  -1   0   0 15.8164 3.42456   3
  -1   0   0 16.3030 2.83316   7
  -1   0   0 20.5866 3.37844   8
   1   0   0 12.8745 3.10488   2
   2   0   0 6229.70 184.885   2
   2   0   0 6010.75 186.028   3
  -2   0   0 5952.36 184.226   9
   2   0   0 6070.35 183.167   7
   2   0   0 5976.49 185.329   8
   2   0   0 6227.22 184.485   9
   2   0   0 6153.33 181.831   4
  -2   0   0 6138.75 184.745   2
  -2   0   0 6173.56 186.047   3
  -2   0   0 6156.78 181.838   4
  -2   0   0 6090.06 183.200   7
   3   0   0 239.556 12.7410   4
   3   0   0 268.393 15.1486   7
   3   0   0 251.397 17.5329   2
   3   0   0 254.985 17.9383   3
   3   0   0 249.836 16.8431   8
  -3   0   0 262.772 15.6383   7
  -3   0   0 259.396 15.4543   9
  -3   0   0 270.584 13.7001   4
   3   0   0 240.533 16.8633   8
  -3   0   0 277.843 18.0769   2
  -3   0   0 268.871 19.0661   3
   3   0   0 263.402 16.3014   9
   4   0   0 6750.20 212.068   3
  -4   0   0 6563.13 203.122   4
  -4   0   0 6698.64 208.290   9
   4   0   0 6872.00 209.378   2
   4   0   0 6547.26 210.562   8
   4   0   0 6659.42 208.005   9
  -4   0   0 6544.78 208.817   2
   4   0   0 6765.67 203.248   4
  -4   0   0 6559.54 211.171   3
   4   0   0 6855.48 206.417   7
   4   0   0 7175.68 211.869   8
  -4   0   0 6670.14 206.054   7
  -5   0   0 621.002 34.5211   3
  -5   0   0 586.271 31.4992   9
  -5   0   0 686.528 34.1935   2
   5   0   0 678.187 35.3865   8
   5   0   0 696.538 35.5988   8
   5   0   0 673.039 32.6732   9
   5   0   0 621.426 35.7026   3
  -5   0   0 674.564 30.7740   7
   5   0   0 655.358 33.5127   2
  -5   0   0 619.232 27.1434   4
  -6   0   0 1049.27 45.3654   7
   6   0   0 1219.69 52.8014   8
   6   0   0 1118.30 48.7436   9
  -6   0   0 1089.33 41.9563   4
  -6   0   0 1088.01 48.3680   9
   6   0   0 1158.36 50.3828   2
   6   0   0 1084.00 52.2241   3
   6   0   0 1146.08 52.2990   8
  -6   0   0 1068.76 52.0590   3
  -6   0   0 989.032 48.5013   2
   7   0   0 509.089 34.1169   8
  -7   0   0 485.892 29.8561   7
  -7   0   0 512.451 26.3272   4
   7   0   0 533.693 31.8077   9
   7   0   0 508.730 34.7781   8
   7   0   0 489.158 35.1478   3
  -7   0   0 511.193 32.0380   9
  -7   0   0 516.114 34.4303   2
   8   0   0 17.0942 12.7541   8
  -8   0   0 15.1067 10.7649   9
  -8   0   0 2.26248 10.8872   7
  -8   0   0 11.6718 14.1195   2
  -8   0   0 10.9211 9.23410   4
   8   0   0 37.9187 16.1426   3
   9   0   0 1586.21 76.7340   3
  -9   0   0 1625.01 73.4451   2
  -9   0   0 1585.88 60.0975   4
   9   0   0 1534.55 73.4853   8
  -9   0   0 1555.47 69.7883   9
  -9   0   0 1566.49 66.7600   7
 -10   0   0 49.2287 15.6257   9
  10   0   0 93.3118 22.0733   8
 -10   0   0 89.2125 15.3489   4
 -10   0   0 68.6378 19.4030   2
  10   0   0 36.6965 18.3091   3
 -11   0   0 1280.27 63.8959   9
 -11   0   0 1155.23 49.2077   4
 -11   0   0 1192.22 63.4552   2
  11   0   0 1032.93 64.4806   8
  11   0   0 1127.61 68.0149   3
 -12   0   0 49.9749 19.3323   9
 -12   0   0 34.1238 13.0121   4
  12   0   0 52.7315 24.9245   3
  12   0   0 92.1409 25.1903   8
 -12   0   0 43.3082 19.0088   2
  13   0   0 444.591 44.2272   8
 -13   0   0 497.158 44.8644   2
 -13   0   0 429.328 39.8837   9
  13   0   0 413.766 47.5876   3
 -13   0   0 437.187 29.2379   4
 -14   0   0 23.1300 17.7344   9
  14   0   0 65.4816 28.6160   3
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  19   0   0 12.1104 26.8531   8
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   0  -1   0 4.08457 2.39976   2
   0  -1   0 4.03094 3.71176   7
   0  -1   0 0.48450 1.81401   8
   0  -1   0 7.11282 3.95753   4
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   0   1   0 -0.9706 2.27138   7
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   0   1   0 9.04586 2.72064   8
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   0   1   0 4.60759 3.65357   6
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   1  -1   0 2057.42 62.5432   2
   1  -1   0 1689.90 61.4618   6
   1  -1   0 1950.26 59.7131   1
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  -1  -1   0 2039.78 62.3991   9
   1  -1   0 1933.70 62.0930   8
   1  -1   0 1900.81 63.2519   4
  -1  -1   0 1978.66 62.6589   7
  -1  -1   0 1994.61 60.1337   4
   1   1   0 2044.23 62.3754   8
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  -1   1   0 1690.67 62.6997   2
   1   1   0 2084.55 64.5231   3
  -1   1   0 2028.57 63.4905   8
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  -2  -1   0 89.2968 5.41275   4
   2  -1   0 87.0031 10.4242   2
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   2  -1   0 83.9243 9.55970   8
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   2  -1   0 84.1770 9.04638   6
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   2  -1   0 77.2878 9.91483   3
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   2  -1   0 89.9344 7.41755   1
   2  -1   0 93.2447 10.5538   4
   2  -1   0 96.7227 7.00424   9
   2   1   0 77.4663 9.76818   9
   2   1   0 80.0803 4.74722   4
   2   1   0 83.0705 9.70756   3
   2   1   0 73.4473 8.54942   8
  -2   1   0 99.7895 12.3897   3
  -2   1   0 83.9836 10.1008   2
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  -2   1   0 91.7591 10.2065   8
  -2   1   0 68.7093 6.09130   9
  -2   1   0 81.6257 7.04062   1
  -2   1   0 86.0914 10.2153   4
   2   1   0 76.7189 6.82749   2
   2   1   0 86.0810 9.03967   7
   3  -1   0 1406.01 51.2952   6
  -3  -1   0 1459.74 52.0578   8
  -3  -1   0 1370.29 50.3716   7
   3  -1   0 1311.79 52.8433   3
   3  -1   0 1413.16 52.8978   8
   3  -1   0 1469.89 48.2449   1
   3  -1   0 1448.58 51.2643   4
   3  -1   0 1448.64 53.3411   2
  -3  -1   0 1359.58 53.0178   3
   3  -1   0 1411.03 48.0195   9
  -3  -1   0 1427.64 49.0651   2
  -3  -1   0 1368.46 52.0555   9
   3   1   0 1404.73 48.7361   2
  -3   1   0 1368.15 47.7029   9
  -3   1   0 1452.93 53.3563   2
   3   1   0 1438.63 51.5605   8
   3   1   0 1390.97 50.2251   7
   3   1   0 1352.15 51.7309   9
   3   1   0 1383.22 53.3914   3
  -3   1   0 1478.48 53.7369   3
  -3   1   0 1356.16 50.7458   4
  -3   1   0 1420.11 52.4522   8
   4  -1   0 3044.33 99.6160   4
   4  -1   0 3015.06 102.513   2
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  -4  -1   0 2923.95 98.1887   2
   4  -1   0 3022.92 104.103   3
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   4  -1   0 3133.09 97.8636   9
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   4  -1   0 2953.02 102.791   8
  -4  -1   0 2893.30 103.300   3
   4   1   0 3088.18 98.9193   2
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  -4   1   0 2909.11 97.6008   9
  -4   1   0 3024.94 103.024   2
   4   1   0 3035.98 104.359   3
   4   1   0 3043.84 99.6094   7
   4   1   0 3032.66 102.074   9
   4   1   0 2972.65 101.655   8
  -4   1   0 2984.69 103.488   3
  -4   1   0 3012.75 102.875   8
   5  -1   0 1999.72 76.0797   2
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  -5  -1   0 1977.60 75.1782   9
   5  -1   0 1957.60 70.7583   9
  -5  -1   0 2086.00 78.0928   3
  -5  -1   0 1972.79 62.3216   4
   5  -1   0 1957.84 76.5543   8
   5  -1   0 2013.94 71.9222   4
  -5  -1   0 2080.72 72.6803   2
   5  -1   0 2058.54 78.5253   3
   5   1   0 1988.74 73.8277   9
  -5   1   0 1869.86 75.5352   3
  -5   1   0 1966.55 74.9576   2
   5   1   0 1951.30 76.2476   3
   5   1   0 1976.73 71.1913   7
   5   1   0 1998.19 74.5203   8
  -5   1   0 1977.18 75.7580   8
  -5   1   0 2028.84 70.5098   9
  -5   1   0 2027.67 71.1960   4
   5   1   0 1982.93 71.2379   2
  -6  -1   0 1244.46 63.2994   3
  -6  -1   0 1261.18 52.1496   7
   6  -1   0 1366.97 58.8558   8
   6  -1   0 1233.72 57.9387   3
   6  -1   0 1297.36 51.6032   4
  -6  -1   0 1339.83 56.2818   9
   6  -1   0 1300.69 57.2492   2
  -6  -1   0 1259.76 42.2947   4
  -6  -1   0 1264.99 53.3619   2
   6  -1   0 1222.67 51.2543   9
  -6   1   0 1270.93 51.0766   7
  -6   1   0 1206.94 51.0308   9
   6   1   0 1221.43 51.9144   2
   6   1   0 1171.99 56.9266   3
  -6   1   0 1328.97 59.0283   3
  -6   1   0 1280.48 51.3767   4
  -6   1   0 1254.77 56.2006   8
   6   1   0 1295.45 52.0868   7
  -6   1   0 1224.90 56.3322   2
   6   1   0 1299.29 55.9787   8
   6   1   0 1215.30 54.3602   9
   7  -1   0 2321.22 82.3049   4
  -7  -1   0 2269.66 85.9690   2
  -7  -1   0 2328.37 72.4645   4
   7  -1   0 2129.90 89.3600   8
  -7  -1   0 2349.08 88.8326   9
  -7  -1   0 2184.95 83.0032   7
   7  -1   0 2216.13 83.7288   9
   7  -1   0 2258.52 91.8544   3
   7   1   0 2370.21 87.1912   7
   7   1   0 2353.55 92.7020   8
  -7   1   0 2397.52 86.5036   4
   7   1   0 2432.82 89.7278   2
   7   1   0 2484.07 93.9410   8
  -7   1   0 2456.40 87.0362   7
   7   1   0 2510.34 96.8793   3
  -7   1   0 2220.96 91.9436   2
  -7   1   0 2356.60 87.8426   9
  -8  -1   0 224.392 24.4458   2
  -8  -1   0 210.450 14.2052   4
   8  -1   0 221.919 27.2285   3
   8  -1   0 223.008 26.7758   8
  -8  -1   0 244.973 23.9951   7
  -8  -1   0 221.647 24.3941   9
  -8   1   0 227.090 21.7947   4
  -8   1   0 198.097 22.1238   7
   8   1   0 174.832 23.6650   8
  -8   1   0 207.392 20.8786   9
  -8   1   0 160.240 24.9030   2
   8   1   0 162.717 23.7141   3
   8   1   0 164.748 19.3582   7
   9  -1   0 1654.95 77.6797   8
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   9  -1   0 1684.99 79.2220   3
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   9   1   0 1750.71 82.2488   3
  -9   1   0 1643.49 78.0747   2
  -9   1   0 1758.64 69.6264   4
  -9   1   0 1728.09 71.6216   7
  -9   1   0 1771.55 73.7320   9
   9   1   0 1686.66 78.7173   8
   9   1   0 1754.76 71.5291   7
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 -10  -1   0 110.625 21.9590   9
  10  -1   0 123.527 26.6194   8
 -10   1   0 111.791 24.4246   2
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  10   1   0 105.598 25.1404   3
  10   1   0 122.436 24.3513   8
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  11  -1   0 392.887 39.0771   8
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  11   1   0 463.417 40.2433   8
  11   1   0 394.686 39.9248   3
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 -11   1   0 506.535 41.2982   2
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  12  -1   0 279.437 36.3756   8
  12  -1   0 400.720 41.6211   3
 -12   1   0 414.753 41.2723   2
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  12   1   0 487.322 42.7345   8
  12   1   0 418.404 42.4577   3
 -12   1   0 375.609 34.3242   9
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 -13   1   0 157.276 32.6154   2
  13   1   0 160.618 31.7526   8
  13   1   0 193.226 35.6440   3
 -13   1   0 120.619 21.9915   4
 -13   1   0 104.968 25.0437   9
 -14  -1   0 242.084 38.4469   9
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  14  -1   0 232.346 43.1292   3
  14  -1   0 302.344 40.5158   8
 -14   1   0 252.388 35.4883   2
  14   1   0 232.368 39.0497   8
 -14   1   0 200.513 26.6753   4
 -14   1   0 207.424 29.9868   9
  14   1   0 240.872 45.3734   3
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  15  -1   0 40.4381 23.0674   8
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 -15   1   0 76.8309 30.4269   4
  15   1   0 83.8632 30.1759   3
  15   1   0 72.1390 26.6439   8
 -15   1   0 51.4219 24.6098   2
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  16  -1   0 95.5379 31.2023   8
  16  -1   0 148.060 33.2081   6
 -16  -1   0 255.815 42.6334   2
  16  -1   0 158.930 32.2952   1
  16   1   0 218.615 41.1614   8
 -16   1   0 252.337 44.0117   2
 -16   1   0 177.892 33.2636   9
  16   1   0 137.092 37.5772   3
 -17  -1   0 16.2942 24.7721   2
  17  -1   0 76.8417 27.4941   6
 -17  -1   0 22.9141 22.7905   9
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  17  -1   0 89.4800 34.4949   8
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  17  -1   0 48.8172 26.0997   1
  17   1   0 17.2618 22.1829   8
 -17   1   0 39.1378 22.8250   2
  17   1   0 14.7504 25.7124   3
 -17   1   0 43.9785 22.3668   9
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  18  -1   0 137.228 39.6374   3
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  18  -1   0 188.613 42.8899   8
  18  -1   0 166.443 35.5159   1
 -18  -1   0 167.662 43.3014   5
 -18  -1   0 149.362 37.3595   9
 -18   1   0 179.782 45.0715   5
 -18   1   0 288.643 39.7443   9
  18   1   0 167.247 39.5641   8
 -18   1   0 158.422 40.0114   2
  18   1   0 136.077 42.8419   3
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 -19  -1   0 80.5931 34.7872   2
  19  -1   0 16.7433 28.1735   8
 -19  -1   0 62.1369 34.1920   5
 -19  -1   0 36.2217 27.9080   9
  19  -1   0 2.83418 27.3914   3
 -19   1   0 59.1999 35.4368   5
  19   1   0 -0.3928 26.6731   3
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  19   1   0 56.2292 33.6669   8
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  20  -1   0 175.541 48.8798   3
 -20  -1   0 145.792 40.9192   2
 -20  -1   0 132.894 39.8672   9
  20  -1   0 99.5443 36.5354   6
  20  -1   0 177.343 46.0453   8
 -20  -1   0 163.555 44.8474   5
  20   1   0 127.517 47.1821   3
 -20   1   0 122.625 40.4538   2
 -20   1   0 130.075 36.5281   9
 -20   1   0 203.779 52.1891   5
  20   1   0 191.002 44.9375   8
   0  -2   0 2246.21 75.9729   4
   0  -2   0 2276.83 73.7706   1
   0  -2   0 2297.95 75.8263   6
   0  -2   0 2257.08 73.3640   8
   0  -2   0 2248.75 71.1407   2
   0   2   0 2131.35 65.6441   2
   0   2   0 2014.80 67.6757   8
   0   2   0 2068.26 70.0288   6
   0   2   0 2170.34 68.3473   1
   0   2   0 2089.98 71.4194   7
   0   2   0 1978.45 70.1187   4
   1  -2   0 617.100 26.1499   2
   1  -2   0 611.173 24.6171   1
   1  -2   0 627.723 26.6184   8
  -1  -2   0 623.787 21.1054   5
  -1  -2   0 582.547 28.3490   7
   1  -2   0 638.341 27.5041   6
  -1  -2   0 661.834 26.7238   4
  -1  -2   0 585.832 25.1877   8
   1  -2   0 621.826 28.9701   4
  -1   2   0 547.888 24.8826   8
  -1   2   0 583.334 24.9451   2
   1   2   0 566.658 23.8691   8
   1   2   0 534.448 26.3551   7
  -1   2   0 616.688 26.4503   6
   1   2   0 556.508 18.6554   2
  -1   2   0 577.509 27.5607   4
  -1   2   0 609.644 23.4794   1
   1   2   0 542.180 24.4565   4
   2  -2   0 1993.63 68.3092   2
   2  -2   0 1838.83 69.2504   4
  -2  -2   0 1956.58 67.9051   9
   2  -2   0 1906.73 63.1507   1
  -2  -2   0 1983.09 68.8298   7
  -2  -2   0 2042.87 66.1821   8
  -2  -2   0 1951.62 69.3810   3
   2  -2   0 1941.11 67.5944   6
  -2  -2   0 1963.80 63.8286   4
   2  -2   0 1995.64 59.8140   9
   2  -2   0 1850.51 67.3817   8
  -2   2   0 2155.66 75.1767   8
   2   2   0 2252.51 73.3798   8
   2   2   0 2187.58 70.8944   4
  -2   2   0 2297.11 76.2906   2
   2   2   0 2215.39 66.8391   2
   2   2   0 2247.06 77.3994   3
   2   2   0 2227.27 76.4145   7
  -2   2   0 2186.10 70.4484   1
  -2   2   0 2091.68 77.1428   4
  -3  -2   0 3098.85 95.8843   2
   3  -2   0 3129.93 105.666   4
   3  -2   0 3118.27 104.773   8
   3  -2   0 3086.32 95.5147   9
   3  -2   0 3018.64 102.921   6
   3  -2   0 3185.80 105.061   2
  -3  -2   0 3197.98 96.0918   4
  -3  -2   0 3074.97 102.120   8
  -3  -2   0 3021.55 105.031   3
   3  -2   0 3098.00 97.6526   1
  -3  -2   0 3067.96 104.400   9
  -3  -2   0 3142.61 103.762   7
  -3   2   0 3103.32 98.4690   1
  -3   2   0 3074.24 96.5603   9
  -3   2   0 3229.60 106.935   4
   3   2   0 3109.54 107.201   3
  -3   2   0 3070.73 106.182   3
   3   2   0 3179.44 97.1432   2
   3   2   0 3051.89 104.266   7
   3   2   0 3117.44 96.6823   4
  -3   2   0 3250.89 104.562   6
  -3   2   0 3088.70 105.813   2
  -3   2   0 3193.49 105.498   8
   3   2   0 3211.60 103.175   8
   4  -2   0 560.754 24.4836   1
   4  -2   0 528.336 28.6849   6
  -4  -2   0 518.312 19.4758   4
   4  -2   0 555.612 31.7203   2
   4  -2   0 573.756 31.4091   8
  -4  -2   0 514.639 28.4382   8
  -4  -2   0 558.868 29.1075   7
   4  -2   0 583.668 30.6366   4
  -4  -2   0 496.793 29.1773   9
   4  -2   0 503.014 22.7757   9
  -4  -2   0 556.009 31.4325   3
   4  -2   0 519.241 31.0526   3
  -4  -2   0 490.656 23.5354   2
  -4   2   0 479.033 21.4155   9
   4   2   0 491.732 30.4136   3
  -4   2   0 507.466 28.5131   8
   4   2   0 493.819 22.7069   2
   4   2   0 482.040 27.1625   7
  -4   2   0 477.169 29.9314   2
  -4   2   0 470.694 28.8300   4
   4   2   0 456.312 26.2865   8
  -4   2   0 462.448 26.2680   6
  -4   2   0 489.929 30.2462   3
  -5  -2   0 1789.57 62.6972   2
   5  -2   0 1824.75 61.9259   9
   5  -2   0 1723.78 68.1017   4
  -5  -2   0 1679.62 67.6579   8
  -5  -2   0 1784.50 67.1404   7
  -5  -2   0 1821.29 70.6830   9
   5  -2   0 1632.94 69.3695   8
   5  -2   0 1739.00 61.8446   1
  -5  -2   0 1761.48 71.8078   3
   5  -2   0 1707.29 70.0001   2
   5  -2   0 1819.69 68.4230   6
  -5   2   0 1603.10 58.6308   9
  -5   2   0 1673.04 66.0521   4
   5   2   0 1721.75 60.1819   2
  -5   2   0 1657.92 67.1475   8
  -5   2   0 1660.19 68.4496   3
   5   2   0 1802.26 66.1949   8
  -5   2   0 1557.71 66.5387   2
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   7   2   0 367.777 26.5643   2
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   7   2   0 350.311 30.8181   3
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  14  -2  -1 349.692 36.2478   1
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  14   2  -1 440.851 50.0192   3
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  12   2  -1 474.255 47.2067   3
  12   2  -1 373.732 39.2982   8
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   9  -2  -1 77.5549 17.1985   6
   9  -2  -1 74.4141 20.1252   3
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   9  -2  -1 66.3725 17.5958   1
   9   2  -1 45.6289 18.2708   3
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   9   2  -1 46.9779 16.3338   8
  -9   2   1 23.0900 12.8481   7
   9   2  -1 75.5978 15.7187   7
  -9   2   1 51.4797 14.1440   9
  -9   2   1 37.4092 16.0692   4
   8  -2  -1 1725.66 77.8729   3
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   8  -2  -1 1731.76 68.8387   1
   8  -2  -1 1598.51 67.1981   9
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   8  -2  -1 1797.31 78.3518   8
   8  -2  -1 1740.58 71.2943   6
   8  -2  -1 1684.96 69.8348   4
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   8   2  -1 1664.32 67.8240   7
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   8   2  -1 1625.08 72.9071   8
   8   2  -1 1648.94 72.9914   8
  -8   2   1 1769.62 68.6681   9
   8   2  -1 1591.88 76.3761   3
   7  -2  -1 610.319 40.2436   3
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   7  -2  -1 638.009 35.4948   6
  -7  -2   1 584.253 33.1040   2
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   7  -2  -1 580.625 32.6250   1
   7  -2  -1 585.902 34.5438   4
   7  -2  -1 613.076 32.8640   9
   7  -2  -1 501.618 37.5352   8
   7   2  -1 485.745 30.5023   2
   7   2  -1 507.061 30.8406   7
   7   2  -1 508.527 33.8756   8
   7   2  -1 510.935 36.3345   3
  -7   2   1 517.783 29.9804   9
  -7   2   1 513.558 36.7164   2
  -7   2   1 536.394 34.2418   4
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   6  -2  -1 2039.62 73.0371   1
   6  -2  -1 1979.38 75.9678   4
   6  -2  -1 1857.99 79.1013   8
   6  -2  -1 1862.12 79.1026   3
   6  -2  -1 2008.74 74.8842   6
  -6  -2   1 1932.75 73.3775   7
   6  -2  -1 1979.07 71.4625   9
  -6  -2   1 1927.73 72.1900   2
  -6   2   1 1970.40 79.6742   2
   6   2  -1 1919.80 79.4147   3
   6   2  -1 1903.08 71.6733   7
   6   2  -1 1901.11 74.8904   8
  -6   2   1 1947.92 84.2671   3
   6   2  -1 1954.31 71.0158   2
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  -6   2   1 1881.38 74.5140   4
   5  -2  -1 2112.97 80.3555   8
   5  -2  -1 2048.38 71.5715   9
   5  -2  -1 2085.91 79.6992   3
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   5  -2  -1 1976.21 78.3828   2
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   5  -2  -1 2135.50 73.7411   1
   5  -2  -1 1984.62 74.3152   6
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   5  -2  -1 2017.22 76.8564   4
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   5   2  -1 2058.81 79.9998   3
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   5   2  -1 2019.01 70.9733   2
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   5   2  -1 2118.58 78.0221   9
   5   2  -1 1995.83 72.8761   7
   5   2  -1 2131.30 75.3247   8
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   4  -2  -1 1489.94 58.9887   2
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   4  -2  -1 1514.41 52.3128   9
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   4  -2  -1 1361.38 58.6574   8
   4  -2  -1 1510.70 55.3229   6
   4  -2  -1 1474.86 58.0584   4
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   4  -2  -1 1380.20 53.3538   1
   4  -2  -1 1528.65 59.4071   3
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   4   2  -1 1387.66 43.5925   4
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   4   2  -1 1462.88 50.4508   2
   4   2  -1 1379.54 52.9971   7
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   4   2  -1 1368.22 52.9820   8
   4   2  -1 1211.21 56.2831   3
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   4   2  -1 1405.52 56.3169   9
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   3  -2  -1 8620.77 259.845   9
   3  -2  -1 8737.24 266.802   2
   3  -2  -1 8641.57 262.632   1
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   3  -2  -1 8152.90 266.290   8
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   3  -2  -1 8556.08 263.071   6
   3  -2  -1 8594.45 267.197   4
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   3   2  -1 7883.03 237.001   2
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   3   2  -1 8041.99 244.144   9
   3   2  -1 7882.30 235.161   4
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   3   2  -1 7973.24 242.247   7
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   3   2  -1 7810.19 239.819   8
   3   2  -1 7893.03 246.154   3
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   2  -2  -1 684.616 30.3024   2
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   2  -2  -1 646.561 31.0501   8
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   2  -2  -1 663.364 28.1318   6
   2  -2  -1 659.301 28.2982   1
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   2  -2  -1 664.545 32.3487   4
   2   2  -1 612.023 28.4722   7
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   2   2  -1 615.828 25.2914   5
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   2   2  -1 562.980 24.2938   8
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   2   2  -1 634.670 28.6032   9
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   2   2  -1 623.341 25.2043   4
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   2   2  -1 555.968 29.7727   3
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   1  -2  -1 6602.85 203.668   7
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   1   2  -1 6971.99 210.857   8
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   0  -2  -1 195.931 15.0644   7
   0  -2  -1 169.856 13.9746   8
   0  -2  -1 172.113 8.03831   5
   0  -2  -1 166.029 15.4997   4
   0  -2  -1 171.664 10.7875   2
   0  -2   1 165.642 11.6017   2
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   0  -2   1 163.645 15.2266   4
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   0  -2  -1 155.048 14.4046   1
   0   2  -1 165.158 9.63707   5
   0   2  -1 143.352 10.7479   2
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   0   2   1 142.724 13.8721   1
   0   2  -1 163.066 9.87303   9
   0   2   1 158.939 13.1007   8
   0   2   1 162.290 9.89393   2
   0   2  -1 171.810 14.3902   4
   0   2   1 155.266 13.8708   4
   0   2   1 184.268 15.0706   7
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   1   2   1 7775.78 234.365   8
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   1   2   1 7616.83 234.928   1
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   2  -2   1 92.6842 11.9090   8
   2  -2   1 105.285 15.6844   4
   2  -2   1 87.6163 12.1693   6
   2  -2   1 72.6439 12.0083   2
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   2  -2   1 79.8801 7.20046   1
   2   2   1 71.3209 10.0937   4
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   2   2   1 67.7811 13.3909   1
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   2   2   1 65.6386 11.8004   7
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   2   2   1 79.1603 12.1160   8
   2   2   1 78.4471 13.5922   3
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   3  -2   1 4955.86 159.184   8
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   3  -2   1 4915.40 149.097   1
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   3  -2   1 5005.23 160.321   6
   3  -2   1 4977.80 161.281   4
   3  -2   1 5279.65 161.698   2
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   3   2   1 4834.12 149.602   4
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   3   2   1 5072.33 147.932   2
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   3   2   1 5082.68 158.820   3
   3   2   1 4657.50 156.334   7
   3   2   1 4881.75 155.350   8
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   4  -2   1 97.3216 15.5216   6
   4  -2   1 111.204 17.3343   4
   4  -2   1 119.116 16.6645   8
   4  -2   1 107.613 9.39164   1
   4  -2   1 140.129 19.6974   3
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   4  -2   1 126.050 18.2140   2
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   4   2   1 115.260 16.3009   7
   4   2   1 93.0135 16.7343   3
   4   2   1 126.933 11.6646   2
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   4   2   1 126.849 15.9444   8
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   5  -2   1 1666.43 69.5433   3
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   5  -2   1 1649.23 68.0128   2
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   5  -2   1 1628.85 56.0558   1
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   5  -2   1 1656.99 66.5223   6
   5  -2   1 1697.51 66.2544   4
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   5   2   1 1707.37 67.9137   8
   5   2   1 1726.72 61.6919   2
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   5   2   1 1738.50 70.6900   3
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   5   2   1 1743.89 67.8615   7
  -6  -2  -1 229.026 23.8807   8
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   6  -2   1 282.544 23.5601   4
   6  -2   1 263.870 23.6839   6
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   6  -2   1 206.743 23.8245   3
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   6  -2   1 247.300 16.9572   1
   6  -2   1 226.685 24.4718   8
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   6   2   1 255.663 23.1143   7
   6   2   1 266.480 26.4365   3
   6   2   1 250.132 20.0098   2
   6   2   1 253.001 23.7549   8
  -6   2  -1 256.959 25.0259   8
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   7  -2   1 167.734 21.1507   6
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   7  -2   1 229.886 26.3137   8
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   7  -2   1 192.863 17.5209   1
   7  -2   1 188.140 25.0813   3
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   7   2   1 208.646 24.8480   3
   7   2   1 217.169 24.8723   8
  -7   2  -1 237.322 18.6783   9
   7   2   1 215.899 21.1057   2
  -7   2  -1 216.722 26.1823   2
   7   2   1 224.902 23.3434   7
  -8  -2  -1 1295.79 61.5675   9
   8  -2   1 1208.77 62.0146   8
   8  -2   1 1321.72 66.2334   3
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   8  -2   1 1234.92 60.9154   6
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  -8  -2  -1 1218.00 42.4197   4
   8   2   1 1111.28 60.5842   3
   8   2   1 1156.26 53.0881   2
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   8   2   1 1159.70 56.3435   7
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  -8   2  -1 1181.22 51.1682   9
   9  -2   1 77.8642 21.6841   3
   9  -2   1 50.1360 15.9002   6
  -9  -2  -1 66.9629 8.98366   4
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   7   4  -1 623.782 44.1919   3
   7   4  -1 645.634 38.3980   8
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   7   4  -1 639.684 39.8269   7
   6  -4  -1 1565.91 57.5795   9
   6  -4  -1 1506.96 71.0030   8
   6  -4  -1 1553.37 62.2891   1
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   6   4  -1 1683.17 67.0707   8
   6   4  -1 1625.19 58.1995   2
   6   4  -1 1721.86 76.1953   3
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  -5  -4   1 674.624 35.2526   5
   5  -4  -1 710.336 29.8603   9
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   3  -1   2 40.6782 10.1273   8
   3  -1   2 32.0916 10.2922   6
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   3   1   2 12.9388 8.87580   3
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   3   1   2 39.2651 8.74499   2
   3   1   2 28.2868 9.84383   7
   3   1   2 39.5522 9.69327   1
  -3   1  -2 10.7166 9.56864   2
  -3   1  -2 43.0642 11.2740   3
   3   1   2 24.8241 9.78141   8
   4  -1   2 2395.97 87.4945   3
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   4  -1   2 2397.21 85.7510   8
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   4  -1   2 2438.87 85.8930   8
   4  -1   2 2338.35 85.7697   2
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   4   1   2 2402.49 80.8756   2
   4   1   2 2412.12 85.0523   8
  -4   1  -2 2313.85 84.8830   2
   4   1   2 2393.89 81.7299   1
   4   1   2 2291.13 84.6945   7
   4   1   2 2267.41 84.8696   3
  -5  -1  -2 2686.79 99.7070   8
   5  -1   2 2864.39 102.775   3
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   5  -1   2 2628.48 99.3000   8
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   5  -1   2 2904.91 101.096   8
   5  -1   2 2951.09 101.068   2
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   5   1   2 2880.81 98.9854   2
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   5   1   2 2815.94 102.384   7
  -5   1  -2 2965.38 105.041   3
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   5   1   2 2856.49 103.176   8
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   6  -1   2 273.190 27.4473   3
   6  -1   2 246.274 23.2698   8
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   6   1   2 204.681 19.8572   2
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   6   1   2 206.883 21.4286   7
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   6   1   2 183.277 21.8464   8
   6   1   2 165.843 21.4275   3
   7  -1   2 4675.53 170.131   3
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   7  -1   2 4945.74 168.359   8
   7   1   2 4789.02 167.723   7
   7   1   2 4942.44 173.921   3
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   7   1   2 5123.15 166.510   2
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  -7   1  -2 4898.59 170.261   2
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   8  -1   2 446.133 37.8512   3
   8  -1   2 462.005 37.0262   8
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   8   1   2 463.686 38.0946   3
   8   1   2 469.471 33.4223   7
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   9  -1   2 2431.67 104.291   3
   9   1   2 2325.67 100.664   8
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  10   1   2 101.641 22.7837   8
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  11   1   2 662.267 49.5026   8
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  13   2  -2 397.591 41.8133   8
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  12  -2  -2 1504.63 81.7191   3
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 -12   2   2 1275.07 76.3974   5
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 -12   2   2 1327.30 76.7798   2
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  11   2  -2 64.1716 22.5528   3
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  11   2  -2 87.9766 22.5185   8
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   9   2  -2 253.653 28.5039   3
   9   2  -2 233.812 26.5054   8
   9   2  -2 263.027 22.6231   7
   8  -2  -2 540.831 40.1826   8
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   8  -2  -2 562.733 35.5913   4
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   8  -2  -2 553.947 35.0910   1
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   8  -2  -2 561.687 40.0173   3
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   8   2  -2 469.429 34.1818   8
   8   2  -2 478.680 34.3982   8
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   8   2  -2 493.294 29.6202   7
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   8   2  -2 491.475 37.6862   3
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   7   2  -2 1456.99 62.1749   8
   7   2  -2 1457.24 61.7227   8
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   5  -2  -2 3057.19 111.503   3
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   5  -2  -2 3151.61 106.948   9
   5  -2  -2 3167.67 113.649   2
   5  -2  -2 3221.25 109.669   1
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   5   2  -2 3251.46 96.5716   4
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   5   2  -2 3223.72 105.757   7
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   5   2  -2 3135.41 106.427   2
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   5   2  -2 3260.35 114.980   3
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   4  -2  -2 435.704 26.5360   3
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   4  -2  -2 417.684 25.4927   1
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   4  -2  -2 402.523 27.0074   4
   4  -2  -2 464.723 28.2212   8
   4   2  -2 523.388 25.8049   7
   4   2  -2 489.423 25.0353   8
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   3  -2  -2 4594.35 153.061   2
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  12  -3  -2 83.7094 25.8278   3
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  12  -3  -2 64.9135 19.4204   6
  12  -3  -2 55.8736 23.0740   8
  12  -3  -2 118.493 24.4266   1
  12   3  -2 32.3365 22.0093   3
 -12   3   2 92.9468 20.7955   9
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 -12   3   2 97.8682 28.5682   5
 -12   3   2 83.8160 26.2373   2
  12   3  -2 33.7729 19.4826   8
  12   3  -2 87.3041 20.1439   7
  11  -3  -2 583.374 49.5080   8
  11  -3  -2 625.756 41.8771   6
  11  -3  -2 554.479 39.9177   1
 -11  -3   2 554.195 45.4553   9
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  11  -3  -2 615.238 48.9298   3
  11   3  -2 530.848 47.4134   3
 -11   3   2 567.998 41.7051   4
 -11   3   2 564.514 37.5020   7
  11   3  -2 515.002 36.5954   7
 -11   3   2 642.715 48.5138   5
  11   3  -2 549.891 43.4109   8
 -11   3   2 614.185 39.0748   9
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  10  -3  -2 68.1761 22.6620   3
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  10  -3  -2 49.6046 17.7115   1
  10  -3  -2 88.7453 19.2402   6
 -10   3   2 53.5019 15.6368   9
  10   3  -2 69.5112 18.6193   8
 -10   3   2 40.7327 19.0276   5
  10   3  -2 58.4271 19.7076   3
 -10   3   2 53.2049 22.9518   2
  10   3  -2 59.9878 16.2827   7
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   9  -3  -2 1348.65 63.0449   1
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   9  -3  -2 1452.25 72.9714   8
   9  -3  -2 1426.69 63.9325   6
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   9  -3  -2 1378.16 71.5051   3
   9   3  -2 1506.42 68.8037   8
   9   3  -2 1376.60 62.6386   7
  -9   3   2 1440.91 63.1643   9
  -9   3   2 1489.97 73.4624   5
   9   3  -2 1452.96 74.2585   3
   9   3  -2 1470.08 68.6841   8
  -9   3   2 1419.16 68.0270   4
   8  -3  -2 161.060 19.1606   6
   8  -3  -2 174.799 25.4613   3
   8  -3  -2 131.408 24.4918   8
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  -8  -3   2 189.422 24.9475   7
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   8  -3  -2 181.330 22.5580   1
   8  -3  -2 153.709 20.0616   9
   8   3  -2 183.540 26.6225   3
  -8   3   2 153.706 26.8689   5
   8   3  -2 181.340 21.0980   2
  -8   3   2 155.687 25.7551   4
  -8   3   2 207.559 25.9705   2
   8   3  -2 179.622 20.4276   7
  -8   3   2 161.984 19.0503   9
   8   3  -2 164.077 22.0753   8
   7  -3  -2 1178.77 54.5014   6
   7  -3  -2 1273.78 53.2810   9
   7  -3  -2 1185.25 59.8099   3
   7  -3  -2 1236.01 62.5726   8
   7  -3  -2 1370.37 57.4436   1
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  -7  -3   2 1338.15 56.6992   7
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   7   3  -2 1330.67 55.6900   7
   7   3  -2 1262.14 53.2279   2
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   7   3  -2 1320.15 57.2873   8
  -7   3   2 1203.99 61.5313   2
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   7   3  -2 1231.14 62.7322   3
   6  -3  -2 237.441 22.7054   1
   6  -3  -2 207.301 19.4292   6
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   6  -3  -2 208.654 19.1360   9
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   6  -3  -2 183.457 24.8784   8
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   6   3  -2 269.645 20.9543   2
   6   3  -2 315.918 23.7108   7
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   6   3  -2 281.331 23.1471   8
   6   3  -2 320.892 28.3480   3
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  -6   3   2 331.863 29.4053   4
   6   3  -2 280.030 12.5239   4
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   5  -3  -2 2077.60 76.4597   6
   5  -3  -2 2159.92 74.3844   9
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   5  -3  -2 2049.25 83.4813   8
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   5  -3  -2 2124.25 83.2473   4
   5  -3  -2 1984.45 77.3637   1
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   5   3  -2 1933.37 63.8148   4
   5   3  -2 1941.64 80.4662   3
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   5   3  -2 1943.08 71.5768   8
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   5   3  -2 2001.09 69.3710   2
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   5   3  -2 1885.96 73.2298   7
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   4  -3  -2 208.009 22.8657   4
   4  -3  -2 215.310 16.2520   9
   4  -3  -2 218.529 16.9612   6
   4  -3  -2 228.506 19.9782   1
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   4  -3  -2 215.612 22.6978   2
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   4   3  -2 183.219 20.1741   3
   4   3  -2 172.236 13.5303   4
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   4   3  -2 206.326 15.8629   8
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   4   3  -2 185.203 18.7018   9
   4   3  -2 181.893 17.4204   7
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   3  -3  -2 35.0174 9.36554   6
   3  -3  -2 13.0329 12.1419   4
   3  -3  -2 55.0488 12.9519   2
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   3  -3  -2 23.6661 11.4515   8
   3  -3  -2 25.2930 10.2421   1
   3   3  -2 57.2754 12.0526   7
   3   3  -2 73.9167 9.76552   8
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   3   3  -2 49.6937 13.8599   3
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   3   3  -2 57.0708 10.7587   5
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  -3   3   2 67.7264 12.9371   7
   3   3  -2 70.9857 13.9674   9
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   3   3  -2 71.7574 11.3603   4
  -3   3   2 84.8128 13.1491   6
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   2  -3  -2 374.058 22.3542   2
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   2  -3  -2 369.642 25.6333   4
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   2  -3  -2 333.680 22.3472   7
   2  -3  -2 373.486 21.6794   6
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   2  -3  -2 341.155 23.2061   1
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   2   3  -2 326.540 18.7780   5
   2   3  -2 350.419 23.6420   6
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   2   3  -2 323.111 21.1967   9
   2   3  -2 335.404 16.7788   8
   2   3  -2 331.689 21.3443   4
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   2   3  -2 346.390 23.5307   7
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   1  -3  -2 130.507 16.4097   8
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   1  -3  -2 183.235 15.2797   2
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   1   3  -2 150.266 13.3790   2
   1   3  -2 178.664 17.0172   6
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   1   3  -2 152.580 10.7696   8
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   1   3  -2 150.445 17.7641   7
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   1   3  -2 172.402 12.8294   5
   1   3  -2 170.001 13.8801   9
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   1   3  -2 142.927 15.6329   4
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   0  -3  -2 1269.81 42.4533   5
   0  -3   2 1350.70 52.8201   6
   0  -3  -2 1204.77 51.5647   4
   0  -3  -2 1278.09 51.3321   8
   0  -3  -2 1247.06 50.9669   1
   0  -3   2 1297.10 43.4388   8
   0  -3   2 1262.14 45.1250   9
   0  -3  -2 1265.48 45.1655   2
   0  -3  -2 1251.66 52.0420   7
   0   3   2 1289.83 51.8487   1
   0   3   2 1304.91 53.5641   4
   0   3  -2 1327.03 45.9305   9
   0   3   2 1228.94 52.8326   7
   0   3  -2 1312.19 52.6880   6
   0   3   2 1278.97 51.9989   8
   0   3   2 1268.56 43.1762   5
   0   3  -2 1337.46 48.9657   2
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   0   3  -2 1390.31 54.2290   4
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   1  -3   2 195.317 11.1239   9
   1  -3   2 138.649 11.7700   8
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  -1  -3  -2 188.400 11.5947   2
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   1   3   2 160.725 16.7397   8
   1   3   2 134.219 16.5932   4
   1   3   2 127.040 16.4212   7
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   1   3   2 129.518 17.0725   1
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   2  -3   2 5664.92 180.896   6
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   2  -3   2 5508.55 182.432   4
   2  -3   2 5602.53 178.133   2
   2  -3   2 5467.24 173.808   8
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   2   3   2 5964.43 184.916   1
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   2   3   2 5678.66 183.516   3
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  -2   3  -2 5772.87 183.588   2
   2   3   2 5640.01 181.586   4
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   2   3   2 5835.22 183.740   8
   2   3   2 5678.48 185.965   7
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   3  -3   2 250.337 23.0337   4
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   3  -3   2 201.734 18.6214   8
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   3  -3   2 234.372 21.8588   2
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   3   3   2 408.293 26.6515   3
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   3   3   2 346.590 24.5695   8
  -3   3  -2 317.548 13.6665   1
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   3   3   2 330.357 25.4586   7
   3   3   2 386.262 25.4740   1
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   3   3   2 332.954 21.5597   4
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   4  -3   2 2257.62 85.4946   2
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   4  -3   2 2147.33 84.9711   6
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   4   3   2 2383.70 76.1564   2
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   4   3   2 2344.92 90.2689   7
   4   3   2 2356.77 87.9436   8
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   4   3   2 2360.70 81.3075   4
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   4   3   2 2452.76 90.7787   3
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   4   3   2 2397.72 88.7621   1
   5  -3   2 633.629 22.8571   1
   5  -3   2 637.072 37.3062   8
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   5  -3   2 611.618 37.6009   6
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   5   3   2 797.366 43.3830   7
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   5   3   2 738.975 43.2567   3
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   5   3   2 831.325 42.2854   8
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   5   3   2 758.679 31.8337   2
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   6  -3   2 1201.56 42.3831   1
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   6  -3   2 1281.45 59.6135   6
   6  -3   2 1229.09 58.4419   8
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   6   3   2 1347.83 63.9405   3
   6   3   2 1467.96 62.2349   8
   6   3   2 1427.52 63.4498   7
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   6   3   2 1375.31 51.6282   2
   7  -3   2 678.738 43.3755   6
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   7  -3   2 768.952 30.6761   1
   7  -3   2 789.398 46.2218   8
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   7   3   2 861.080 50.2258   3
   7   3   2 825.983 46.6361   7
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   7   3   2 867.988 38.7122   2
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   8  -3   2 215.583 27.4776   8
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   8  -3   2 180.778 26.1909   3
   8  -3   2 227.255 16.7857   1
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   8   3   2 228.570 21.2822   2
   8   3   2 192.658 25.2820   7
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   8   3   2 178.355 25.6697   3
   9  -3   2 418.769 24.8038   1
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   9  -3   2 437.503 37.0656   6
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   9  -3   2 428.041 38.3750   8
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   9   3   2 405.023 38.9555   3
   9   3   2 434.130 36.1489   7
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  11  -3   2 710.943 37.4573   1
  11   3   2 626.953 46.1570   7
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 -11   3  -2 730.746 52.1845   2
  11   3   2 557.330 48.6114   3
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  12   3   2 301.495 35.6560   7
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  14  -3   2 333.549 42.7340   8
  14   3   2 344.872 42.0507   8
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   2   1   3 500.826 24.4098   3
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   6   1   3 1736.88 66.8870   1
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   9   2  -3 24.3300 10.4815   7
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   9   2  -3 43.7384 17.1609   8
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   8  -2  -3 575.609 41.1623   8
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   8  -2  -3 539.133 32.3247   6
   8  -2  -3 617.174 40.9113   3
   8  -2  -3 595.646 38.0714   1
   8   2  -3 607.156 31.4109   7
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   8   2  -3 635.422 42.1424   3
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   8   2  -3 655.742 38.7028   8
   8   2  -3 574.773 36.9144   8
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   7   2  -3 26.7243 5.79961   4
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 -11   3   3 23.8588 18.0647   2
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 -10   3   3 603.354 46.7747   2
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   9  -3  -3 113.670 23.1767   1
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   9  -3  -3 58.9581 19.6541   3
   9  -3  -3 90.9555 17.7290   6
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  -9  -3   3 99.4546 24.0898   5
   9  -3  -3 77.5646 21.5311   8
   9   3  -3 84.9891 22.8176   3
   9   3  -3 59.3721 17.2855   8
  -9   3   3 101.765 20.0049   9
   9   3  -3 102.384 21.7751   8
  -9   3   3 69.1390 20.2238   5
  -9   3   3 73.4866 22.4807   2
  -9   3   3 71.4538 20.3576   4
   9   3  -3 88.4707 16.8899   7
  -8  -3   3 550.870 41.5392   9
   8  -3  -3 592.714 33.6770   6
   8  -3  -3 528.263 40.6694   8
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  -8  -3   3 599.829 35.6046   7
   8  -3  -3 535.063 36.7424   1
   8  -3  -3 553.776 39.1802   3
   8   3  -3 615.172 37.8051   8
  -8   3   3 578.178 35.6012   9
   8   3  -3 591.600 42.0211   3
  -8   3   3 623.754 41.6563   4
   8   3  -3 622.133 38.3281   8
  -8   3   3 643.185 44.7717   2
  -8   3   3 598.395 41.0065   5
   8   3  -3 656.921 35.4809   7
   7  -3  -3 135.187 16.1679   6
   7  -3  -3 126.472 21.9608   3
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   7  -3  -3 154.549 23.1900   1
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   7  -3  -3 132.841 19.7859   9
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   7   3  -3 136.638 18.4523   8
   7   3  -3 128.338 22.9060   3
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   7   3  -3 129.394 8.70345   4
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   7   3  -3 119.452 18.7803   2
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   6  -3  -3 174.066 19.4552   9
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   6   3  -3 171.808 17.7867   7
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   6   3  -3 182.679 18.6398   8
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   5   3  -3 609.891 27.5434   4
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   4  -3  -3 1163.40 52.0433   2
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   3  -3  -3 143.778 21.0915   4
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   3  -3  -3 100.894 16.6381   2
   3  -3  -3 92.8996 15.8846   1
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   3   3  -3 97.8850 17.1056   3
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   3   3  -3 76.5816 14.0200   7
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   1  -3   3 56.3040 13.2418   6
   1   3   3 20.9061 10.8910   1
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   1   3   3 19.0742 9.49544   3
   1   3   3 40.0501 12.2899   7
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   1   3   3 30.8651 11.0781   8
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   2  -3   3 115.426 12.7916   8
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   2  -3   3 144.020 14.1361   8
   2  -3   3 143.830 18.6269   6
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   2  -3   3 127.819 18.4546   2
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   2   3   3 177.618 19.8896   1
   2   3   3 145.440 16.9887   4
   2   3   3 153.813 17.5597   8
   2   3   3 132.768 17.1571   3
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   2   3   3 153.795 18.7536   7
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   3  -3   3 670.222 36.3326   2
   3  -3   3 638.108 32.1386   8
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  -3  -3  -3 697.255 34.0689   4
   3  -3   3 603.880 35.6497   6
   3  -3   3 605.729 32.2175   8
   3   3   3 577.628 32.9760   1
   3   3   3 584.377 30.5248   4
  -3   3  -3 524.264 32.6866   6
  -3   3  -3 508.374 31.6949   2
   3   3   3 480.576 33.1443   7
  -3   3  -3 547.894 35.7269   4
   3   3   3 616.520 34.3754   8
  -3   3  -3 533.591 29.3791   8
   3   3   3 539.839 32.1156   3
  -4  -3  -3 2088.36 81.9969   3
   4  -3   3 2217.52 85.6457   6
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   4  -3   3 2253.89 80.8050   8
  -4  -3  -3 2190.21 84.1643   8
  -4  -3  -3 2091.70 77.0819   4
  -4   3  -3 2335.99 82.6065   8
  -4   3  -3 2274.92 86.6965   2
   4   3   3 2100.28 85.8068   7
   4   3   3 2085.88 83.7544   8
   4   3   3 2174.68 85.2600   3
  -4   3  -3 2138.64 87.8690   4
   5  -3   3 423.335 32.9818   6
   5  -3   3 459.448 31.1810   8
  -5  -3  -3 498.200 28.0090   4
  -5  -3  -3 468.504 25.0290   2
  -5  -3  -3 443.131 33.1532   8
   5   3   3 393.797 30.8063   7
   5   3   3 413.499 22.4324   2
  -5   3  -3 427.268 30.0200   8
  -5   3  -3 364.332 30.7712   4
   5   3   3 384.840 29.2456   8
  -5   3  -3 375.574 30.3547   2
   5   3   3 429.394 31.0012   3
  -6  -3  -3 2867.13 97.9005   4
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   6  -3   3 2822.24 110.188   6
  -6  -3  -3 2861.28 97.3760   2
   6  -3   3 2836.24 107.986   8
   6   3   3 3066.81 103.920   2
   6   3   3 2988.70 116.301   7
  -6   3  -3 3067.05 117.505   4
   6   3   3 3018.30 116.781   3
  -6   3  -3 3037.40 116.622   2
  -6   3  -3 3179.98 114.889   8
  -6   3  -3 3165.64 100.928   9
  -7  -3  -3 519.126 38.7767   8
   7  -3   3 564.482 39.5563   8
   7  -3   3 457.229 37.4079   6
  -7  -3  -3 546.797 31.3565   2
  -7  -3  -3 596.373 29.7989   4
   7  -3   3 568.617 21.6400   1
  -7   3  -3 503.101 26.5524   9
   7   3   3 494.207 29.0428   2
   7   3   3 520.349 38.2214   3
  -7   3  -3 515.924 39.7194   2
   7   3   3 507.779 38.1520   7
  -7   3  -3 484.485 37.9997   4
   8  -3   3 2675.29 110.199   6
  -8  -3  -3 2726.96 92.8507   4
  -8  -3  -3 2811.34 110.192   9
  -8  -3  -3 2666.38 97.7740   2
   8  -3   3 2746.40 109.728   8
   8  -3   3 2731.66 87.1341   1
   8  -3   3 2663.62 112.512   3
  -8  -3  -3 2562.59 109.002   8
   8   3   3 2692.77 113.349   3
  -8   3  -3 2638.28 111.756   2
   8   3   3 2788.08 111.766   7
  -8   3  -3 2918.95 112.013   4
   8   3   3 2800.43 100.291   2
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   7  -2  -4 1537.39 71.6724   8
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   6  -2  -4 2144.50 81.0022   4
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   5  -2  -4 2755.01 105.383   8
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   4  -2  -4 1249.57 54.5562   4
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   4   2  -4 1238.34 47.9148   7
   4   2  -4 1211.54 48.9907   6
   3  -2  -4 1851.45 71.1088   2
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   3  -2  -4 1860.83 72.2018   4
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   5   2 -11 1830.62 88.6731   1
   5   2 -11 1777.97 70.0934   8
   4  -2 -11 271.468 33.3791   1
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   3   2 -11 1324.87 70.6611   1
   3   2 -11 1278.49 57.8907   6
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   2   2 -11 590.532 43.2038   1
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   3   2  11 81.9768 15.5353   3
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   7   2  12 321.615 36.1533   3
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   8   2  12 484.219 44.5222   3
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   9  -2  12 476.314 50.1385   6
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   3   4  12 1181.39 53.4481   3
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   5   5 -18 17.6189 25.5350   1
   4  -5 -18 49.6761 31.5053   1
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   4   5 -18 41.1099 28.8527   1
   3  -5 -18 5.82954 20.6478   8
   3  -5 -18 -17.546 21.1119   1
   3   5 -18 45.6868 28.3543   1
   2  -5 -18 57.8830 29.7653   8
   2  -5 -18 52.8002 33.5682   1
   2   5 -18 45.1046 27.2295   1
   2   5 -18 35.2050 27.5988   2
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   1  -5 -18 -7.6348 22.8211   8
   1   5 -18 24.7192 24.6224   1
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   6  -6 -18 -1.0739 24.1009   8
   6  -6 -18 -5.4207 27.0709   1
   6   6 -18 -0.8764 24.7058   1
   5  -6 -18 99.0134 41.1729   1
   5  -6 -18 201.520 43.0834   8
   5   6 -18 97.3193 35.3762   1
   4  -6 -18 -8.3150 27.1087   1
   4  -6 -18 -3.6694 24.7435   8
   4   6 -18 -17.417 23.1060   2
   4   6 -18 -26.201 21.3706   1
   3  -6 -18 59.2732 32.4998   1
   3  -6 -18 67.6270 32.8032   8
   3   6 -18 69.5899 30.7699   1
   3   6 -18 81.9788 38.3324   2
   2  -6 -18 -0.0696 24.0846   8
   2  -6 -18 37.2276 29.3849   1
   2   6 -18 5.39985 26.6584   2
   2   6 -18 -4.3227 23.6145   1
   1  -6 -18 57.4929 31.8164   8
   1  -6 -18 88.2113 38.4915   1
   1   6 -18 60.8084 30.5317   2
   0  -6 -18 -23.537 19.9832   8
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   5  -7 -18 38.5832 32.8688   8
   5  -7 -18 32.0861 35.1520   1
   5   7 -18 44.7326 29.7852   1
   5   7 -18 58.5615 32.3418   2
   4  -7 -18 254.642 52.0122   8
   4  -7 -18 176.192 46.5931   1
   4   7 -18 224.109 46.6060   1
   4   7 -18 142.815 43.2948   2
   3  -7 -18 61.7898 38.7318   1
   3  -7 -18 52.0735 30.4179   8
   3   7 -18 39.6452 34.1657   2
   2  -7 -18 406.117 65.3595   1
   2  -7 -18 266.554 53.8368   8
   2   7 -18 316.209 55.4883   2
   1  -7 -18 7.99398 27.6596   8
   1  -7 -18 43.9445 31.4333   1
   1   7 -18 37.5597 32.3614   2
   0  -7 -18 323.025 56.0555   8
   0  -7 -18 280.626 55.3582   1
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   0   7 -18 254.422 52.7517   2
   0   7  18 245.088 48.3808   7
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   1  -7  18 -5.5645 27.7859   6
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   1   7  18 44.6315 36.5779   7
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   2  -7  18 305.924 52.7950   6
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   2   7  18 204.141 48.4442   7
   3  -7  18 40.3177 35.1788   6
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  -3  -7 -18 3.79935 28.2112   1
  -3   7 -18 6.64909 29.2726   2
   3   7  18 19.7090 32.1613   7
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   4  -7  18 116.893 40.0320   6
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   4   7  18 152.895 47.7290   7
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   5  -7  18 26.1338 31.9021   6
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   2  -8 -18 -1.1945 29.4920   8
   2  -8 -18 -13.829 25.0564   1
   2   8 -18 9.26688 30.3049   2
   2   8 -18 18.0832 30.7152   4
   1  -8 -18 116.140 40.7735   8
   1  -8 -18 213.769 48.7564   1
   1   8 -18 258.313 54.0413   4
   1   8 -18 204.997 49.4333   2
   0  -8 -18 -1.0081 32.5357   1
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   1   8  18 150.944 45.9801   7
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   2   8  18 46.4790 36.6031   7
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   8   0 -19 86.8667 36.6315   1
  -8   0  19 157.354 47.8479   5
   8   0 -19 189.635 38.0118   8
   7   0 -19 24.9559 32.6835   1
   7   0 -19 27.6383 21.0573   8
  -7   0  19 46.0710 37.8512   5
   6   0 -19 47.7775 34.1863   1
   6   0 -19 74.5164 24.8904   8
   5   0 -19 15.6509 29.0577   1
   5   0 -19 4.90253 20.4865   8
   4   0 -19 121.983 30.0320   8
   4   0 -19 122.773 38.0201   1
   3   0 -19 -15.304 24.9375   1
   3   0 -19 10.1087 19.1241   8
   2   0 -19 80.3339 25.4768   8
   2   0 -19 50.2565 30.5711   1
   1   0 -19 43.9515 27.9459   1
   1   0 -19 6.96487 17.4742   8
   0   0 -19 246.703 44.4686   1
   0   0 -19 208.638 36.2551   8
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  -1   0 -19 -19.690 16.1081   8
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  -3   0 -19 8.69574 29.6296   2
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  -3   0 -19 -10.532 21.1916   1
  -4   0 -19 204.408 46.1863   2
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  -4   0 -19 284.807 41.4462   8
  -5   0 -19 -6.0772 24.7192   2
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   5   0  19 18.9268 26.8836   6
  -5   0 -19 -24.176 19.2125   1
   6   0  19 647.357 64.2016   6
  -6   0 -19 674.885 62.2052   8
  -6   0 -19 568.655 62.8502   2
  -7   0 -19 3.33279 31.5035   2
  -7   0 -19 -3.8234 20.5381   8
   7   0  19 -11.016 26.5772   6
  -8   0 -19 186.858 42.3814   8
   8   0  19 198.773 45.9754   6
  -8   0 -19 381.757 62.6457   2
  -9   0 -19 -7.0149 26.1819   8
   9   0  19 8.82704 29.4405   6
  -9   0 -19 3.50078 31.2289   2
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   9  -1 -19 73.0168 28.8601   8
   9  -1 -19 64.6451 40.5158   1
  -9   1  19 67.6715 38.5464   5
   9   1 -19 43.2338 24.1853   8
   9   1 -19 60.2920 34.5233   1
   8  -1 -19 23.7428 24.8013   8
   8  -1 -19 22.0096 32.3088   1
  -8  -1  19 -1.9823 29.6958   5
   8   1 -19 79.0627 37.2627   1
   8   1 -19 66.7750 25.0563   8
  -8   1  19 64.8119 36.7030   5
   7  -1 -19 163.682 34.6503   8
   7  -1 -19 186.099 48.1076   1
  -7   1  19 113.692 40.5843   5
   7   1 -19 129.399 40.8693   1
   7   1 -19 121.708 27.4308   8
   6  -1 -19 77.4660 27.8093   8
   6  -1 -19 109.464 40.2506   1
   6   1 -19 46.1735 31.3822   1
   6   1 -19 87.2619 25.5931   8
   5  -1 -19 220.412 39.6073   8
   5  -1 -19 256.435 49.8984   1
   5   1 -19 355.544 39.2008   8
   5   1 -19 258.240 51.7711   1
   4  -1 -19 62.7792 31.9395   1
   4  -1 -19 64.9632 26.7365   8
   4   1 -19 130.899 28.8695   8
   4   1 -19 91.9670 40.0446   1
   3  -1 -19 249.059 50.7903   1
   3  -1 -19 306.391 42.8324   8
   3   1 -19 217.674 41.3191   1
   3   1 -19 261.932 35.7737   8
   2  -1 -19 25.8332 31.4093   1
   2  -1 -19 15.2283 21.5225   8
   2   1 -19 8.62080 17.4349   8
   2   1 -19 66.9305 29.1456   1
   1  -1 -19 305.953 52.6409   1
   1  -1 -19 253.536 40.8619   8
   1   1 -19 322.508 38.6018   8
   1   1 -19 328.035 48.1858   1
   0  -1 -19 12.3029 19.9160   8
   0  -1 -19 26.9301 28.5763   1
   0   1 -19 53.5577 21.6003   8
   0   1 -19 -6.4311 21.0477   1
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  -1   1 -19 243.174 35.5758   8
  -1   1 -19 189.078 39.6387   1
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  -3  -1 -19 136.471 36.8592   1
  -3   1 -19 199.473 36.2645   8
  -3   1 -19 171.107 46.7937   2
  -3   1 -19 149.899 35.1562   1
  -4  -1 -19 37.8280 32.3353   2
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   4  -1  19 62.0038 31.7263   6
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   5  -1  19 67.5159 31.6885   6
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  -5   1 -19 50.1223 26.0394   8
  -5   1 -19 52.6449 32.7325   2
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   6  -1  19 124.243 37.8793   6
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  -6  -1 -19 49.2984 31.4709   2
  -6   1 -19 16.1234 31.1935   2
  -6   1 -19 119.437 32.6725   8
   6   1  19 87.3006 33.9201   6
  -7  -1 -19 53.7939 31.2548   8
  -7  -1 -19 14.3936 28.4332   2
   7  -1  19 77.6386 36.4247   6
  -7   1 -19 80.0960 31.3706   8
  -7   1 -19 73.9937 33.9975   2
   7   1  19 138.248 39.6531   6
   8  -1  19 42.3672 31.8003   6
  -8  -1 -19 116.136 40.3976   2
  -8  -1 -19 55.6526 30.0546   8
   8   1  19 122.358 39.5833   6
  -8   1 -19 53.8476 29.2852   8
  -8   1 -19 94.4910 42.5260   2
   9  -1  19 111.074 41.8083   6
  -9  -1 -19 107.740 38.2136   8
  -9  -1 -19 66.6383 38.5189   2
  -9   1 -19 74.3225 36.7655   2
   9   1  19 140.542 42.8751   6
  -9   1 -19 156.278 40.4927   8
  -9  -2  19 15.5146 31.6856   5
   9  -2 -19 27.8659 37.2231   1
   9  -2 -19 70.6103 31.2051   8
   9   2 -19 16.5645 31.2779   1
   9   2 -19 30.2372 23.2787   8
  -9   2  19 35.1185 34.1911   5
  -8  -2  19 68.0792 38.6954   5
   8  -2 -19 106.257 38.7844   1
   8  -2 -19 79.0592 32.3132   8
   8   2 -19 50.5746 23.4437   8
  -8   2  19 10.2189 36.3159   5
   8   2 -19 10.4133 28.3582   1
   7  -2 -19 57.1945 27.7355   8
   7  -2 -19 -17.162 27.9969   1
  -7   2  19 7.16023 26.7026   5
   7   2 -19 42.6129 21.5526   8
   7   2 -19 10.2256 32.1147   1
   6  -2 -19 46.1540 25.6604   8
   6  -2 -19 8.58718 30.8315   1
   6   2 -19 3.73937 16.9768   8
   6   2 -19 24.2406 30.8590   1
   5  -2 -19 11.0438 22.4049   8
   5  -2 -19 -12.593 28.5223   1
   5   2 -19 20.3879 19.0453   8
   5   2 -19 34.7902 27.8943   1
   4  -2 -19 64.4731 27.4770   8
   4  -2 -19 107.392 38.0689   1
   4   2 -19 73.4934 21.3690   8
   4   2 -19 88.9296 32.7091   1
   3  -2 -19 -4.4251 20.2549   8
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  -2  -2 -20 -29.423 23.5464   1
  -2   2 -20 -17.388 23.8045   2
  -2   2 -20 15.9547 20.9507   8
  -3  -2 -20 393.569 52.8574   1
  -3  -2 -20 281.890 48.7189   8
  -3  -2 -20 255.301 51.6321   2
  -3   2 -20 337.228 43.1611   8
  -3   2 -20 258.502 53.2616   2
  -4  -2 -20 -11.541 31.6958   2
  -4  -2 -20 24.7760 30.8713   1
  -4  -2 -20 25.9281 26.5879   8
  -4   2 -20 31.4402 22.5198   8
  -4   2 -20 48.4303 34.7777   2
  -5  -2 -20 416.674 52.8492   1
  -5  -2 -20 347.057 50.8846   8
  -5  -2 -20 374.058 54.9185   2
  -5   2 -20 349.174 47.0098   8
  -5   2 -20 285.332 57.0511   2
  -6  -2 -20 17.2817 34.0308   2
  -6  -2 -20 25.0407 28.9175   8
   6  -2  20 15.1440 31.1005   6
  -6  -2 -20 -18.559 24.6267   1
  -6   2 -20 -3.4035 21.7908   8
  -6   2 -20 -14.921 30.2041   2
   6  -3 -20 59.7968 40.2652   1
   6   3 -20 118.796 43.5001   1
   5  -3 -20 42.6300 28.1657   8
   5  -3 -20 101.401 40.3246   1
   5   3 -20 34.4878 30.6767   1
   4  -3 -20 132.328 34.4807   8
   4  -3 -20 97.3210 41.4091   1
   4   3 -20 223.436 47.4927   1
   3  -3 -20 48.4825 28.1382   8
   3  -3 -20 59.6289 36.5303   1
   3   3 -20 13.1034 29.7066   1
   2  -3 -20 343.068 49.5661   8
   2  -3 -20 282.239 52.8955   1
   2   3 -20 291.930 36.6410   8
   2   3 -20 410.727 54.2859   1
   1  -3 -20 36.3499 28.9439   8
   1  -3 -20 82.5896 36.4411   1
   1   3 -20 76.9162 33.1796   1
   1   3 -20 100.750 38.0196   2
   1   3 -20 44.9962 21.0847   8
   0  -3 -20 176.906 42.1846   1
   0  -3 -20 159.656 37.0970   8
   0   3 -20 159.296 40.9583   1
   0   3 -20 265.749 35.6347   8
   0   3 -20 198.083 50.6167   2
  -1  -3 -20 26.5943 26.1744   8
  -1  -3 -20 -17.310 24.9312   1
  -1   3 -20 4.41882 25.7397   2
  -1   3 -20 11.4428 19.4490   8
  -2  -3 -20 84.9845 30.5095   8
  -2  -3 -20 118.130 41.9478   2
  -2  -3 -20 112.355 39.7464   1
  -2   3 -20 208.382 59.0546   2
  -2   3 -20 201.152 35.1804   8
  -3  -3 -20 8.02639 25.7005   8
  -3  -3 -20 19.0262 30.3244   1
  -3  -3 -20 -2.4747 31.2603   2
  -3   3 -20 17.6296 31.2911   2
  -3   3 -20 18.1275 22.5963   8
  -4  -3 -20 113.064 38.6998   1
  -4  -3 -20 50.2582 32.4001   8
  -4  -3 -20 21.4681 32.6026   2
  -4   3 -20 118.141 31.2579   8
  -4   3 -20 137.181 45.4424   2
  -5  -3 -20 30.3030 33.1430   2
  -5  -3 -20 18.0734 27.5209   8
  -5  -3 -20 39.0642 29.2179   1
  -5   3 -20 52.8333 36.6304   2
  -5   3 -20 44.6354 25.8094   8
   4  -4 -20 -6.2617 31.3289   1
   4  -4 -20 12.4586 26.2070   8
   4   4 -20 4.88706 28.2783   1
   3  -4 -20 76.3213 39.6751   1
   3  -4 -20 184.496 40.1502   8
   3   4 -20 184.957 43.4026   1
   2  -4 -20 -1.6306 29.3398   1
   2  -4 -20 3.01009 23.5295   8
   2   4 -20 11.3290 29.5086   2
   2   4 -20 -1.5439 26.5447   1
   1  -4 -20 37.6855 29.1157   8
   1  -4 -20 147.403 45.2969   1
   1   4 -20 109.338 42.4431   2
   0  -4 -20 -0.6866 29.7416   1
   0  -4 -20 47.0188 30.6392   8
   0   4 -20 22.2549 32.8557   2
  -1  -4 -20 164.742 44.7741   8
  -1  -4 -20 140.835 43.1602   1
  -1   4 -20 81.0315 39.1531   2
  -2  -4 -20 38.1034 28.3333   8
  -2  -4 -20 -1.7599 28.8294   1
  -2   4 -20 41.2375 21.2223   8
  -2   4 -20 48.8782 36.7026   2
  -3  -4 -20 165.338 44.1244   1
  -3  -4 -20 95.9935 41.7330   2
  -3  -4 -20 59.3080 31.2004   8
  -3   4 -20 101.301 37.6861   2
  -3   4 -20 112.764 29.7750   8
  -4  -4 -20 104.647 41.3108   2
  -4  -4 -20 36.6764 34.0106   1
  -4  -4 -20 48.6763 31.4806   8
  -4   4 -20 30.0326 30.9005   2
  -4   4 -20 48.8173 26.3481   8
   2  -5 -20 50.4521 33.1325   8
   2  -5 -20 17.0261 33.3980   1
   2   5 -20 19.2102 30.8912   2
   1  -5 -20 -20.967 24.9959   8
   1  -5 -20 6.21264 27.6916   1
   1   5 -20 -29.467 25.7640   2
   0  -5 -20 84.0336 34.9989   8
   0  -5 -20 119.780 41.3537   1
   0   5 -20 28.2441 32.9449   2
  -1  -5 -20 29.0051 33.5558   1
  -1  -5 -20 11.4847 25.4999   8
  -1   5 -20 17.6370 31.2135   2
  -2  -5 -20 181.371 48.5003   8
  -2  -5 -20 114.936 40.8755   1
  -2   5 -20 96.0087 41.7739   2
   3   0 -21 -2.3058 31.7166   1
   3   0 -21 -3.6854 19.7760   8
   2   0 -21 -13.185 28.9762   1
   2   0 -21 10.4043 21.0720   8
   1   0 -21 4.31414 21.6667   8
   1   0 -21 -17.616 27.3144   1
   0   0 -21 136.101 33.3878   8
   0   0 -21 107.569 39.3415   1
  -1   0 -21 -18.030 29.5874   2
  -1   0 -21 -27.077 17.6093   8
  -1   0 -21 -13.642 24.7460   1
  -2   0 -21 126.808 34.0353   8
  -2   0 -21 165.579 41.1562   1
  -2   0 -21 215.188 51.3651   2
  -3   0 -21 11.8744 21.5732   8
  -3   0 -21 -46.117 27.5392   2
   3  -1 -21 63.9951 30.5770   8
   3  -1 -21 38.6027 36.3823   1
   3   1 -21 90.9479 26.8857   8
   3   1 -21 106.760 42.0312   1
   2  -1 -21 -15.465 27.6420   1
   2  -1 -21 24.2335 24.5387   8
   2   1 -21 33.3149 23.6595   8
   2   1 -21 55.2765 34.2953   1
   1  -1 -21 119.355 32.7738   8
   1  -1 -21 120.647 41.5951   1
   1   1 -21 180.533 46.0945   1
   1   1 -21 146.744 32.1547   8
   0  -1 -21 19.9977 32.3781   1
   0  -1 -21 4.05736 21.8412   8
   0   1 -21 28.4144 22.4456   8
   0   1 -21 15.5871 30.7447   2
   0   1 -21 22.4702 29.8875   1
  -1  -1 -21 78.4592 31.7273   8
  -1  -1 -21 36.4491 31.3024   1
  -1  -1 -21 94.8539 39.9923   2
  -1   1 -21 76.6149 29.0300   8
  -1   1 -21 75.8632 35.7847   1
  -1   1 -21 90.0485 39.3310   2
  -2  -1 -21 -3.0309 21.9344   8
  -2  -1 -21 -12.390 26.0372   1
  -2  -1 -21 -2.3970 31.1602   2
  -2   1 -21 -4.6770 19.9024   8
  -2   1 -21 10.2724 30.1861   2
  -3  -1 -21 11.7949 26.1888   8
  -3  -1 -21 11.1826 32.8194   2
  -3  -1 -21 80.2232 35.1414   1
  -3   1 -21 19.9559 24.6559   8
  -3   1 -21 46.2538 35.6086   2
   2  -2 -21 196.290 49.8761   1
   2  -2 -21 203.299 44.0442   8
   2   2 -21 130.709 42.0765   1
   2   2 -21 137.892 29.8072   8
   1  -2 -21 3.87159 31.3312   1
   1  -2 -21 -6.2982 24.3330   8
   1   2 -21 28.3882 23.0209   8
   1   2 -21 29.7932 31.4497   1
   1   2 -21 24.8195 31.8268   2
   0  -2 -21 94.7798 30.0401   8
   0  -2 -21 229.020 49.7118   1
   0   2 -21 118.651 39.5316   1
   0   2 -21 108.636 41.3755   2
   0   2 -21 282.194 38.5822   8
  -1  -2 -21 111.787 37.4473   8
  -1  -2 -21 193.200 45.6022   1
  -1   2 -21 124.243 31.4864   8
  -1   2 -21 91.0794 38.9179   2
  -2  -2 -21 158.324 48.2279   2
  -2  -2 -21 227.507 48.0784   1
  -2  -2 -21 154.235 38.9621   8
  -2   2 -21 182.476 36.3045   8
  -2   2 -21 157.372 52.3391   2
   0   0   0    0.00    0.00   0

 _exptl_absorpt_process_details
)
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
)
 _exptl_absorpt_correction_type   multi-scan
 _exptl_absorpt_correction_T_max  0.2098
 _exptl_absorpt_correction_T_min  0.1743
 _exptl_special_details
)
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71069   15.316   11.285   15.791   90.018   90.265   89.996
)
;
_shelx_hkl_checksum              36009
_olex2_submission_special_instructions 'No special instructions were received'